Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4272. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2015 ****************************************** %chk=H:\3rd year\TS\APP_1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.74544 2.24353 1.2574 H -3.10212 1.73897 0.38385 H -3.1005 3.2529 1.25624 C -1.20545 2.24107 1.25881 H -0.84877 2.74563 2.13237 H -0.85039 1.2317 1.25998 C -3.26108 1.51943 2.51494 H -2.56545 1.11225 3.21864 C -0.68981 2.96517 0.00128 H -1.38544 3.37185 -0.70271 C 0.64198 3.08905 -0.21679 H 1.01616 3.2068 -1.21229 H 1.32166 3.06905 0.60937 C -4.59287 1.39617 2.73337 H -5.29333 1.80129 2.03326 H -4.94515 0.892 3.60894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(1,7,14) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.8865 estimate D2E/DX2 ! ! A16 A(4,9,10) 119.8865 estimate D2E/DX2 ! ! A17 A(4,9,11) 120.2269 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(9,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(7,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 119.9499 estimate D2E/DX2 ! ! D11 D(2,1,7,14) -60.0501 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -120.0501 estimate D2E/DX2 ! ! D13 D(3,1,7,14) 59.9499 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -0.0501 estimate D2E/DX2 ! ! D15 D(4,1,7,14) 179.9499 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 0.0149 estimate D2E/DX2 ! ! D17 D(1,4,9,11) -179.9851 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -119.9851 estimate D2E/DX2 ! ! D19 D(5,4,9,11) 60.0149 estimate D2E/DX2 ! ! D20 D(6,4,9,10) 120.0149 estimate D2E/DX2 ! ! D21 D(6,4,9,11) -59.9851 estimate D2E/DX2 ! ! D22 D(1,7,14,15) 0.0 estimate D2E/DX2 ! ! D23 D(1,7,14,16) -180.0 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 180.0 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 0.0 estimate D2E/DX2 ! ! D26 D(4,9,11,12) 154.7307 estimate D2E/DX2 ! ! D27 D(4,9,11,13) -25.2693 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -25.2693 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 154.7307 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745444 2.243528 1.257405 2 1 0 -3.102117 1.738967 0.383848 3 1 0 -3.100500 3.252901 1.256240 4 6 0 -1.205446 2.241072 1.258814 5 1 0 -0.848774 2.745633 2.132371 6 1 0 -0.850390 1.231699 1.259979 7 6 0 -3.261083 1.519433 2.514943 8 1 0 -2.565449 1.112251 3.218644 9 6 0 -0.689807 2.965167 0.001276 10 1 0 -1.385442 3.371854 -0.702710 11 6 0 0.641984 3.089052 -0.216790 12 1 0 1.016163 3.206802 -1.212293 13 1 0 1.321656 3.069047 0.609374 14 6 0 -4.592873 1.396172 2.733369 15 1 0 -5.293326 1.801289 2.033265 16 1 0 -4.945146 0.892003 3.608936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468845 1.070000 0.000000 6 H 2.148263 2.468845 3.024610 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514810 2.732978 8 H 2.271265 2.952432 2.952912 2.639086 2.606703 9 C 2.514810 2.732978 2.732978 1.540000 2.148263 10 H 2.639086 2.606511 2.606350 2.271265 2.952601 11 C 3.789832 4.025144 4.025277 2.511867 2.803365 12 H 4.601846 4.654292 4.800280 3.460426 3.857129 13 H 4.200324 4.624904 4.472996 2.737437 2.671120 14 C 2.511867 2.803589 2.802950 3.789832 4.024988 15 H 2.699859 2.743330 2.742158 4.183772 4.544849 16 H 3.492135 3.809894 3.809427 4.618269 4.732489 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.606158 1.070000 0.000000 9 C 2.148263 3.875582 4.159662 0.000000 10 H 2.952744 4.159662 4.677098 1.070000 0.000000 11 C 2.803175 5.015975 5.098782 1.355200 2.103938 12 H 3.673851 5.918981 6.070279 2.107479 2.460615 13 H 2.918376 5.199422 5.074142 2.103938 3.023514 14 C 4.025432 1.355200 2.103938 5.015975 5.098781 15 H 4.545556 2.107479 3.053066 5.164880 5.022329 16 H 4.732865 2.103938 2.421527 5.951565 6.116489 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 6.242837 7.092807 6.503193 0.000000 15 H 6.476804 7.233171 6.884233 1.070000 0.000000 16 H 7.118934 8.008729 7.280775 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625850 0.448228 -0.018478 2 1 0 0.620753 1.103395 0.827471 3 1 0 0.623211 1.027396 -0.918176 4 6 0 -0.625961 -0.447975 0.018777 5 1 0 -0.620864 -1.103142 -0.827173 6 1 0 -0.623322 -1.027143 0.918475 7 6 0 1.888796 -0.432090 0.021626 8 1 0 1.795184 -1.496948 0.068667 9 6 0 -1.888908 0.432342 -0.021328 10 1 0 -1.795296 1.497226 -0.067799 11 6 0 -3.118457 -0.137069 0.002036 12 1 0 -3.959253 0.411644 0.372001 13 1 0 -3.248901 -1.138801 -0.350694 14 6 0 3.118347 0.137290 -0.002456 15 1 0 3.218291 1.201575 -0.049466 16 1 0 3.992195 -0.479557 0.025635 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9068391 1.2866558 1.2283550 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.5260670879 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721981. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.663424951 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17753 -11.17724 -11.16612 -11.16555 -11.15946 Alpha occ. eigenvalues -- -11.15901 -1.09365 -1.04146 -0.97238 -0.85524 Alpha occ. eigenvalues -- -0.77457 -0.75025 -0.63971 -0.63474 -0.61637 Alpha occ. eigenvalues -- -0.58782 -0.56110 -0.52301 -0.50425 -0.48891 Alpha occ. eigenvalues -- -0.46095 -0.35259 -0.33859 Alpha virt. eigenvalues -- 0.15643 0.18434 0.28571 0.29562 0.30604 Alpha virt. eigenvalues -- 0.31613 0.32677 0.34248 0.36111 0.37269 Alpha virt. eigenvalues -- 0.39272 0.42015 0.45076 0.46742 0.50671 Alpha virt. eigenvalues -- 0.57453 0.57864 0.88823 0.90231 0.94275 Alpha virt. eigenvalues -- 0.95832 0.99961 1.00231 1.03175 1.05858 Alpha virt. eigenvalues -- 1.06692 1.09205 1.09512 1.10132 1.14892 Alpha virt. eigenvalues -- 1.19912 1.22308 1.29087 1.33181 1.33987 Alpha virt. eigenvalues -- 1.37712 1.39253 1.40471 1.41758 1.43795 Alpha virt. eigenvalues -- 1.43995 1.46488 1.57695 1.62172 1.65137 Alpha virt. eigenvalues -- 1.73221 1.75955 2.01174 2.05066 2.14674 Alpha virt. eigenvalues -- 2.62755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449076 0.388508 0.387086 0.238607 -0.041245 -0.047495 2 H 0.388508 0.488816 -0.023722 -0.045054 0.003200 -0.001892 3 H 0.387086 -0.023722 0.489457 -0.043460 -0.001946 0.003107 4 C 0.238607 -0.045054 -0.043460 5.456271 0.380810 0.393966 5 H -0.041245 0.003200 -0.001946 0.380810 0.496241 -0.023902 6 H -0.047495 -0.001892 0.003107 0.393966 -0.023902 0.483504 7 C 0.271935 -0.044936 -0.044233 -0.075771 -0.001144 -0.000175 8 H -0.033225 0.001582 0.001596 -0.003182 0.001067 0.001135 9 C -0.075218 -0.000584 -0.000645 0.269654 -0.046760 -0.042901 10 H -0.002694 0.001314 0.000901 -0.035714 0.002007 0.001222 11 C 0.003607 0.000081 0.000020 -0.090310 0.001270 -0.004655 12 H -0.000076 0.000000 0.000000 0.002857 -0.000032 -0.000006 13 H 0.000031 0.000003 0.000000 -0.001664 0.001484 0.000220 14 C -0.087202 -0.001703 -0.001863 0.003418 0.000066 0.000040 15 H -0.001116 0.000741 0.000748 0.000007 0.000002 0.000002 16 H 0.002549 -0.000017 -0.000014 -0.000069 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.271935 -0.033225 -0.075218 -0.002694 0.003607 -0.000076 2 H -0.044936 0.001582 -0.000584 0.001314 0.000081 0.000000 3 H -0.044233 0.001596 -0.000645 0.000901 0.000020 0.000000 4 C -0.075771 -0.003182 0.269654 -0.035714 -0.090310 0.002857 5 H -0.001144 0.001067 -0.046760 0.002007 0.001270 -0.000032 6 H -0.000175 0.001135 -0.042901 0.001222 -0.004655 -0.000006 7 C 5.282426 0.400189 0.004510 0.000057 -0.000075 0.000000 8 H 0.400189 0.446410 0.000061 0.000002 -0.000001 0.000000 9 C 0.004510 0.000061 5.297076 0.397342 0.538921 -0.051479 10 H 0.000057 0.000002 0.397342 0.451337 -0.041148 -0.001802 11 C -0.000075 -0.000001 0.538921 -0.041148 5.233336 0.390952 12 H 0.000000 0.000000 -0.051479 -0.001802 0.390952 0.468359 13 H 0.000001 0.000000 -0.057696 0.002314 0.396998 -0.020776 14 C 0.541023 -0.039624 -0.000072 -0.000001 0.000000 0.000000 15 H -0.054170 0.001976 0.000001 0.000000 0.000000 0.000000 16 H -0.050582 -0.001389 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000031 -0.087202 -0.001116 0.002549 2 H 0.000003 -0.001703 0.000741 -0.000017 3 H 0.000000 -0.001863 0.000748 -0.000014 4 C -0.001664 0.003418 0.000007 -0.000069 5 H 0.001484 0.000066 0.000002 -0.000001 6 H 0.000220 0.000040 0.000002 0.000000 7 C 0.000001 0.541023 -0.054170 -0.050582 8 H 0.000000 -0.039624 0.001976 -0.001389 9 C -0.057696 -0.000072 0.000001 0.000000 10 H 0.002314 -0.000001 0.000000 0.000000 11 C 0.396998 0.000000 0.000000 0.000000 12 H -0.020776 0.000000 0.000000 0.000000 13 H 0.470844 0.000000 0.000000 0.000000 14 C 0.000000 5.216869 0.400389 0.394081 15 H 0.000000 0.400389 0.463390 -0.019112 16 H 0.000000 0.394081 -0.019112 0.464377 Mulliken charges: 1 1 C -0.453128 2 H 0.233663 3 H 0.232969 4 C -0.450365 5 H 0.228883 6 H 0.237829 7 C -0.229055 8 H 0.223404 9 C -0.232209 10 H 0.224864 11 C -0.428998 12 H 0.212004 13 H 0.208242 14 C -0.425421 15 H 0.207142 16 H 0.210177 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013504 4 C 0.016347 7 C -0.005651 9 C -0.007345 11 C -0.008752 14 C -0.008102 Electronic spatial extent (au): = 962.8568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0124 Y= -0.0009 Z= 0.0170 Tot= 0.0211 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4178 YY= -36.2548 ZZ= -42.0857 XY= 0.1344 XZ= -0.3318 YZ= 0.3074 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1651 YY= 2.9980 ZZ= -2.8330 XY= 0.1344 XZ= -0.3318 YZ= 0.3074 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2617 YYY= 0.2752 ZZZ= 0.0587 XYY= 0.9135 XXY= -0.7496 XXZ= 2.3817 XZZ= -1.1808 YZZ= -0.0926 YYZ= -0.5004 XYZ= -2.2852 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1113.6922 YYYY= -108.0122 ZZZZ= -57.2504 XXXY= -4.1303 XXXZ= -12.2879 YYYX= -0.3083 YYYZ= 0.3643 ZZZX= -0.7484 ZZZY= 0.1165 XXYY= -199.7819 XXZZ= -231.6813 YYZZ= -27.7189 XXYZ= 5.9954 YYXZ= 1.6152 ZZXY= 2.4700 N-N= 2.105260670879D+02 E-N=-9.591228126354D+02 KE= 2.311448244286D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014165677 -0.016987726 0.030435377 2 1 -0.004054126 -0.003570222 -0.008488770 3 1 -0.004077850 0.009116498 -0.001043903 4 6 -0.014841489 0.030644189 -0.022598678 5 1 0.004153780 0.002601699 0.011111154 6 1 0.004523196 -0.007433702 -0.000982610 7 6 -0.060630532 0.005217645 -0.009446787 8 1 0.004355755 0.000046776 -0.000108420 9 6 0.055040464 -0.004958603 0.009579889 10 1 -0.005458340 -0.015652788 -0.009034585 11 6 -0.049336261 -0.000065908 0.001856049 12 1 0.004664705 0.018712948 0.001083752 13 1 0.007462040 -0.017666257 -0.002270119 14 6 0.054763775 0.000550922 -0.001162147 15 1 -0.004885293 -0.000490899 0.000839821 16 1 -0.005845499 -0.000064572 0.000229978 ------------------------------------------------------------------- Cartesian Forces: Max 0.060630532 RMS 0.018857420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043286811 RMS 0.009502292 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.09344236D-02 EMin= 2.36824078D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06149192 RMS(Int)= 0.01952457 Iteration 2 RMS(Cart)= 0.02335012 RMS(Int)= 0.00081364 Iteration 3 RMS(Cart)= 0.00082952 RMS(Int)= 0.00016595 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00016595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00997 0.00000 0.02471 0.02471 2.04672 R2 2.02201 0.00995 0.00000 0.02469 0.02469 2.04669 R3 2.91018 0.00619 0.00000 0.01957 0.01957 2.92975 R4 2.91018 -0.00625 0.00000 -0.01978 -0.01978 2.89040 R5 2.02201 0.01168 0.00000 0.02897 0.02897 2.05098 R6 2.02201 0.00851 0.00000 0.02111 0.02111 2.04312 R7 2.91018 -0.00608 0.00000 -0.01923 -0.01923 2.89095 R8 2.02201 0.00274 0.00000 0.00680 0.00680 2.02881 R9 2.56096 -0.04329 0.00000 -0.07591 -0.07591 2.48505 R10 2.02201 0.00354 0.00000 0.00879 0.00879 2.03079 R11 2.56096 -0.03658 0.00000 -0.06416 -0.06416 2.49680 R12 2.02201 0.00268 0.00000 0.00665 0.00665 2.02866 R13 2.02201 0.00332 0.00000 0.00823 0.00823 2.03023 R14 2.02201 0.00246 0.00000 0.00611 0.00611 2.02811 R15 2.02201 0.00214 0.00000 0.00531 0.00531 2.02732 A1 1.91063 0.00089 0.00000 -0.01339 -0.01368 1.89695 A2 1.91063 -0.00316 0.00000 -0.00987 -0.00997 1.90067 A3 1.91063 -0.00388 0.00000 -0.01311 -0.01329 1.89734 A4 1.91063 -0.00311 0.00000 -0.00901 -0.00916 1.90148 A5 1.91063 -0.00375 0.00000 -0.01159 -0.01182 1.89881 A6 1.91063 0.01300 0.00000 0.05697 0.05684 1.96748 A7 1.91063 -0.00416 0.00000 -0.01117 -0.01187 1.89877 A8 1.91063 -0.00190 0.00000 -0.00562 -0.00526 1.90538 A9 1.91063 0.01317 0.00000 0.05789 0.05767 1.96831 A10 1.91063 0.00078 0.00000 -0.01466 -0.01487 1.89576 A11 1.91063 -0.00165 0.00000 0.00685 0.00640 1.91703 A12 1.91063 -0.00624 0.00000 -0.03329 -0.03329 1.87734 A13 2.09241 -0.01070 0.00000 -0.04695 -0.04695 2.04547 A14 2.09836 0.01456 0.00000 0.05803 0.05803 2.15639 A15 2.09241 -0.00386 0.00000 -0.01109 -0.01109 2.08133 A16 2.09241 -0.01114 0.00000 -0.04960 -0.04963 2.04278 A17 2.09836 0.01394 0.00000 0.05553 0.05550 2.15386 A18 2.09241 -0.00280 0.00000 -0.00593 -0.00596 2.08645 A19 2.09836 0.00400 0.00000 0.02094 0.02094 2.11929 A20 2.09241 0.00317 0.00000 0.01659 0.01659 2.10900 A21 2.09241 -0.00717 0.00000 -0.03753 -0.03753 2.05489 A22 2.09836 0.00217 0.00000 0.01135 0.01135 2.10971 A23 2.09241 0.00442 0.00000 0.02315 0.02315 2.11556 A24 2.09241 -0.00659 0.00000 -0.03450 -0.03450 2.05791 D1 -3.14159 0.00064 0.00000 0.00525 0.00524 -3.13636 D2 -1.04720 -0.00211 0.00000 -0.02298 -0.02301 -1.07021 D3 1.04720 -0.00285 0.00000 -0.03175 -0.03170 1.01550 D4 1.04720 0.00339 0.00000 0.03320 0.03319 1.08039 D5 3.14159 0.00064 0.00000 0.00497 0.00494 -3.13665 D6 -1.04720 -0.00010 0.00000 -0.00379 -0.00374 -1.05094 D7 -1.04720 0.00192 0.00000 0.01803 0.01801 -1.02919 D8 1.04720 -0.00083 0.00000 -0.01020 -0.01024 1.03695 D9 -3.14159 -0.00157 0.00000 -0.01897 -0.01893 3.12266 D10 2.09352 0.00177 0.00000 0.01552 0.01543 2.10895 D11 -1.04807 0.00175 0.00000 0.01490 0.01482 -1.03326 D12 -2.09527 -0.00181 0.00000 -0.01600 -0.01594 -2.11121 D13 1.04632 -0.00183 0.00000 -0.01663 -0.01656 1.02976 D14 -0.00088 0.00005 0.00000 0.00075 0.00076 -0.00011 D15 3.14072 0.00002 0.00000 0.00013 0.00015 3.14087 D16 0.00026 -0.00007 0.00000 0.00123 0.00162 0.00188 D17 -3.14133 -0.00070 0.00000 -0.01324 -0.01272 3.12914 D18 -2.09413 -0.00203 0.00000 -0.02473 -0.02500 -2.11913 D19 1.04746 -0.00265 0.00000 -0.03921 -0.03933 1.00812 D20 2.09465 0.00184 0.00000 0.00942 0.00908 2.10374 D21 -1.04694 0.00122 0.00000 -0.00506 -0.00525 -1.05219 D22 0.00000 0.00003 0.00000 0.00053 0.00053 0.00053 D23 -3.14159 0.00006 0.00000 0.00105 0.00105 -3.14054 D24 3.14159 0.00000 0.00000 -0.00009 -0.00010 3.14149 D25 0.00000 0.00003 0.00000 0.00043 0.00043 0.00043 D26 2.70056 0.01631 0.00000 0.28428 0.28439 2.98495 D27 -0.44103 0.01637 0.00000 0.28539 0.28550 -0.15554 D28 -0.44103 0.01569 0.00000 0.26981 0.26971 -0.17132 D29 2.70056 0.01575 0.00000 0.27092 0.27082 2.97138 Item Value Threshold Converged? Maximum Force 0.043287 0.000450 NO RMS Force 0.009502 0.000300 NO Maximum Displacement 0.433098 0.001800 NO RMS Displacement 0.081315 0.001200 NO Predicted change in Energy=-2.093273D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752400 2.232292 1.271183 2 1 0 -3.103880 1.707867 0.391128 3 1 0 -3.126120 3.248416 1.242008 4 6 0 -1.202527 2.265191 1.250628 5 1 0 -0.852132 2.786351 2.135818 6 1 0 -0.825567 1.252147 1.274611 7 6 0 -3.312301 1.536797 2.513065 8 1 0 -2.603370 1.153671 3.222464 9 6 0 -0.641010 2.937129 -0.003787 10 1 0 -1.351960 3.307809 -0.719342 11 6 0 0.651624 3.090787 -0.230028 12 1 0 1.016676 3.435987 -1.178721 13 1 0 1.374311 2.871797 0.534173 14 6 0 -4.598138 1.390535 2.746593 15 1 0 -5.329412 1.763485 2.055237 16 1 0 -4.949788 0.896608 3.631638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083078 0.000000 3 H 1.083063 1.760052 0.000000 4 C 1.550358 2.159744 2.160328 0.000000 5 H 2.159998 3.045889 2.486649 1.085332 0.000000 6 H 2.161800 2.485745 3.046095 1.081171 1.759592 7 C 1.529534 2.139000 2.140068 2.564265 2.784983 8 H 2.234531 2.928158 2.929749 2.661949 2.629311 9 C 2.565211 2.780786 2.797262 1.529823 2.155276 10 H 2.660856 2.619576 2.645385 2.233868 2.945112 11 C 3.818118 4.049952 4.057473 2.512335 2.819786 12 H 4.653691 4.736012 4.801861 3.492472 3.860135 13 H 4.240506 4.629189 4.571296 2.742512 2.744015 14 C 2.508413 2.807441 2.807549 3.812231 4.043996 15 H 2.734138 2.779450 2.778643 4.234417 4.593341 16 H 3.490604 3.816598 3.816687 4.645879 4.753882 6 7 8 9 10 6 H 0.000000 7 C 2.792604 0.000000 8 H 2.639018 1.073599 0.000000 9 C 2.123093 3.928265 4.176155 0.000000 10 H 2.911817 4.174671 4.663064 1.074650 0.000000 11 C 2.797611 5.064795 5.125145 1.321249 2.073856 12 H 3.765880 5.998021 6.138740 2.092189 2.416174 13 H 2.830367 5.259522 5.099099 2.086908 3.032154 14 C 4.051934 1.315030 2.064378 5.061166 5.121163 15 H 4.599506 2.080800 3.027473 5.253392 5.089533 16 H 4.763526 2.083845 2.395659 5.995466 6.139160 11 12 13 14 15 11 C 0.000000 12 H 1.073520 0.000000 13 H 1.074354 1.838537 0.000000 14 C 6.269859 7.149692 6.539042 0.000000 15 H 6.538881 7.316323 6.962894 1.073232 0.000000 16 H 7.148616 8.073828 7.313678 1.072812 1.838649 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642498 0.436496 -0.016755 2 1 0 0.635113 1.091552 0.845743 3 1 0 0.642207 1.043637 -0.913642 4 6 0 -0.640504 -0.433646 0.002494 5 1 0 -0.628713 -1.093008 -0.859508 6 1 0 -0.646351 -1.037751 0.899128 7 6 0 1.923504 -0.398756 0.012464 8 1 0 1.812699 -1.466201 0.042440 9 6 0 -1.922417 0.401252 -0.000011 10 1 0 -1.809516 1.469833 -0.016159 11 6 0 -3.133925 -0.125953 0.000671 12 1 0 -4.008282 0.480704 0.141785 13 1 0 -3.275190 -1.181669 -0.139846 14 6 0 3.131033 0.121886 0.002030 15 1 0 3.272050 1.185394 -0.027813 16 1 0 4.004856 -0.500160 0.022513 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9196870 1.2650109 1.2109987 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.5689720097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000204 0.000101 0.000089 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721872. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682823184 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004895030 -0.003755566 0.006245891 2 1 -0.000838303 0.001236658 -0.002158270 3 1 -0.000761651 0.001135838 -0.002096668 4 6 -0.004471928 0.007904116 -0.003925967 5 1 0.001167146 -0.001266441 0.000525366 6 1 0.000121604 -0.002467050 0.002956177 7 6 0.001306963 0.002641961 -0.004534156 8 1 0.002704792 -0.000080700 0.000166795 9 6 0.005235470 0.001793117 0.005159262 10 1 -0.001501143 -0.006725035 -0.003672561 11 6 -0.009044346 -0.000253996 0.001063149 12 1 0.001226390 0.006153325 0.003239752 13 1 0.002874664 -0.005895107 -0.003653385 14 6 0.002694167 -0.000110673 0.000329632 15 1 -0.003274865 -0.000620727 0.001060598 16 1 -0.002333989 0.000310281 -0.000705615 ------------------------------------------------------------------- Cartesian Forces: Max 0.009044346 RMS 0.003463762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006212723 RMS 0.002321722 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.94D-02 DEPred=-2.09D-02 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 5.94D-01 DXNew= 5.0454D-01 1.7831D+00 Trust test= 9.27D-01 RLast= 5.94D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01237 0.01244 Eigenvalues --- 0.02681 0.02681 0.02681 0.03187 0.03993 Eigenvalues --- 0.04058 0.05306 0.05329 0.09191 0.09228 Eigenvalues --- 0.12748 0.12831 0.15325 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.21277 0.22000 Eigenvalues --- 0.22025 0.23214 0.28208 0.28519 0.28903 Eigenvalues --- 0.36669 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37359 Eigenvalues --- 0.52249 0.55115 RFO step: Lambda=-3.23812968D-03 EMin= 2.36818881D-03 Quartic linear search produced a step of 0.30288. Iteration 1 RMS(Cart)= 0.05344489 RMS(Int)= 0.00320835 Iteration 2 RMS(Cart)= 0.00339308 RMS(Int)= 0.00008795 Iteration 3 RMS(Cart)= 0.00001403 RMS(Int)= 0.00008701 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04672 0.00143 0.00749 -0.00279 0.00470 2.05142 R2 2.04669 0.00138 0.00748 -0.00292 0.00456 2.05125 R3 2.92975 -0.00443 0.00593 -0.02604 -0.02011 2.90964 R4 2.89040 -0.00436 -0.00599 -0.01322 -0.01921 2.87119 R5 2.05098 0.00020 0.00878 -0.00833 0.00044 2.05142 R6 2.04312 0.00242 0.00639 0.00174 0.00814 2.05126 R7 2.89095 -0.00436 -0.00582 -0.01337 -0.01920 2.87175 R8 2.02881 0.00193 0.00206 0.00450 0.00656 2.03537 R9 2.48505 0.00302 -0.02299 0.03021 0.00722 2.49227 R10 2.03079 0.00112 0.00266 0.00111 0.00377 2.03457 R11 2.49680 -0.00495 -0.01943 0.00771 -0.01172 2.48508 R12 2.02866 -0.00047 0.00201 -0.00367 -0.00166 2.02700 R13 2.03023 0.00054 0.00249 -0.00072 0.00178 2.03201 R14 2.02811 0.00133 0.00185 0.00268 0.00453 2.03264 R15 2.02732 0.00004 0.00161 -0.00152 0.00009 2.02742 A1 1.89695 -0.00151 -0.00414 -0.01511 -0.01941 1.87755 A2 1.90067 0.00070 -0.00302 0.00597 0.00297 1.90364 A3 1.89734 0.00152 -0.00403 0.01957 0.01549 1.91283 A4 1.90148 0.00061 -0.00277 0.00366 0.00088 1.90236 A5 1.89881 0.00151 -0.00358 0.01767 0.01401 1.91282 A6 1.96748 -0.00283 0.01722 -0.03165 -0.01442 1.95306 A7 1.89877 0.00143 -0.00359 0.00712 0.00326 1.90202 A8 1.90538 -0.00026 -0.00159 -0.00074 -0.00216 1.90321 A9 1.96831 -0.00294 0.01747 -0.03283 -0.01542 1.95288 A10 1.89576 -0.00148 -0.00451 -0.01348 -0.01809 1.87767 A11 1.91703 0.00051 0.00194 -0.00390 -0.00214 1.91489 A12 1.87734 0.00273 -0.01008 0.04430 0.03424 1.91158 A13 2.04547 -0.00325 -0.01422 -0.00725 -0.02147 2.02400 A14 2.15639 0.00263 0.01758 -0.00381 0.01377 2.17016 A15 2.08133 0.00062 -0.00336 0.01106 0.00770 2.08902 A16 2.04278 -0.00267 -0.01503 -0.00130 -0.01657 2.02622 A17 2.15386 0.00287 0.01681 -0.00153 0.01505 2.16891 A18 2.08645 -0.00019 -0.00181 0.00337 0.00133 2.08778 A19 2.11929 0.00059 0.00634 -0.00252 0.00382 2.12311 A20 2.10900 0.00263 0.00502 0.01512 0.02014 2.12914 A21 2.05489 -0.00322 -0.01137 -0.01261 -0.02398 2.03091 A22 2.10971 0.00271 0.00344 0.01754 0.02098 2.13069 A23 2.11556 0.00113 0.00701 0.00103 0.00804 2.12360 A24 2.05791 -0.00385 -0.01045 -0.01857 -0.02901 2.02890 D1 -3.13636 -0.00029 0.00159 -0.00817 -0.00659 3.14024 D2 -1.07021 -0.00139 -0.00697 -0.02071 -0.02769 -1.09790 D3 1.01550 -0.00001 -0.00960 0.01358 0.00400 1.01950 D4 1.08039 0.00078 0.01005 0.00447 0.01453 1.09492 D5 -3.13665 -0.00033 0.00150 -0.00807 -0.00657 3.13996 D6 -1.05094 0.00106 -0.00113 0.02623 0.02511 -1.02583 D7 -1.02919 0.00028 0.00545 0.00018 0.00562 -1.02357 D8 1.03695 -0.00082 -0.00310 -0.01237 -0.01548 1.02147 D9 3.12266 0.00057 -0.00573 0.02193 0.01621 3.13887 D10 2.10895 0.00005 0.00467 -0.00357 0.00104 2.10999 D11 -1.03326 0.00007 0.00449 -0.00109 0.00332 -1.02994 D12 -2.11121 -0.00005 -0.00483 -0.00055 -0.00530 -2.11652 D13 1.02976 -0.00002 -0.00502 0.00193 -0.00303 1.02674 D14 -0.00011 -0.00006 0.00023 -0.00420 -0.00396 -0.00407 D15 3.14087 -0.00004 0.00004 -0.00173 -0.00169 3.13918 D16 0.00188 -0.00025 0.00049 -0.05863 -0.05790 -0.05602 D17 3.12914 0.00014 -0.00385 -0.01447 -0.01820 3.11094 D18 -2.11913 -0.00046 -0.00757 -0.04261 -0.05020 -2.16933 D19 1.00812 -0.00006 -0.01191 0.00154 -0.01050 0.99763 D20 2.10374 -0.00055 0.00275 -0.04989 -0.04720 2.05654 D21 -1.05219 -0.00015 -0.00159 -0.00574 -0.00750 -1.05969 D22 0.00053 -0.00002 0.00016 -0.00167 -0.00151 -0.00098 D23 -3.14054 -0.00005 0.00032 -0.00332 -0.00301 3.13964 D24 3.14149 0.00001 -0.00003 0.00085 0.00083 -3.14086 D25 0.00043 -0.00003 0.00013 -0.00080 -0.00066 -0.00023 D26 2.98495 0.00569 0.08613 0.06532 0.15138 3.13633 D27 -0.15554 0.00583 0.08647 0.07079 0.15718 0.00164 D28 -0.17132 0.00607 0.08169 0.11049 0.19226 0.02094 D29 2.97138 0.00621 0.08203 0.11595 0.19806 -3.11375 Item Value Threshold Converged? Maximum Force 0.006213 0.000450 NO RMS Force 0.002322 0.000300 NO Maximum Displacement 0.265884 0.001800 NO RMS Displacement 0.053447 0.001200 NO Predicted change in Energy=-3.017076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744371 2.228335 1.255149 2 1 0 -3.089598 1.703741 0.369672 3 1 0 -3.112627 3.247754 1.196617 4 6 0 -1.204826 2.250972 1.258256 5 1 0 -0.861282 2.777026 2.143522 6 1 0 -0.835704 1.231959 1.318447 7 6 0 -3.303791 1.554946 2.496952 8 1 0 -2.577172 1.185258 3.200823 9 6 0 -0.645487 2.921148 0.014319 10 1 0 -1.367956 3.237975 -0.718366 11 6 0 0.636469 3.101827 -0.216523 12 1 0 0.985451 3.576687 -1.112782 13 1 0 1.391454 2.777464 0.477049 14 6 0 -4.590110 1.404306 2.746068 15 1 0 -5.348184 1.757930 2.069866 16 1 0 -4.938262 0.919542 3.637599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.085474 1.751669 0.000000 4 C 1.539715 2.154393 2.153387 0.000000 5 H 2.153205 3.043662 2.487321 1.085565 0.000000 6 H 2.154015 2.490540 3.043460 1.085478 1.751752 7 C 1.519367 2.143208 2.143132 2.534654 2.753950 8 H 2.213958 2.923494 2.925310 2.606269 2.568246 9 C 2.534752 2.753549 2.755227 1.519664 2.144958 10 H 2.609340 2.549853 2.590585 2.215360 2.942719 11 C 3.789313 4.022666 4.009237 2.507847 2.813995 12 H 4.619170 4.723518 4.715481 3.489507 3.827975 13 H 4.244059 4.609148 4.585379 2.761911 2.802134 14 C 2.511695 2.826386 2.825253 3.793491 4.018903 15 H 2.768553 2.827509 2.824864 4.250790 4.601768 16 H 3.493159 3.835606 3.835610 4.623042 4.722740 6 7 8 9 10 6 H 0.000000 7 C 2.754024 0.000000 8 H 2.564806 1.077069 0.000000 9 C 2.142497 3.885429 4.110782 0.000000 10 H 2.907920 4.113188 4.586489 1.076646 0.000000 11 C 2.831931 5.028065 5.067442 1.315045 2.070773 12 H 3.837347 5.959464 6.084274 2.088072 2.410148 13 H 2.838445 5.255462 5.069916 2.093775 3.042274 14 C 4.020370 1.318851 2.075261 5.032228 5.074142 15 H 4.604754 2.098369 3.047216 5.262482 5.080058 16 H 4.723034 2.091963 2.415807 5.963430 6.090701 11 12 13 14 15 11 C 0.000000 12 H 1.072642 0.000000 13 H 1.075293 1.825146 0.000000 14 C 6.243048 7.120172 6.543174 0.000000 15 H 6.545969 7.317928 6.999946 1.075627 0.000000 16 H 7.119989 8.044682 7.314797 1.072862 1.824477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630051 0.441179 -0.002903 2 1 0 0.616257 1.093410 0.864768 3 1 0 0.610808 1.071020 -0.886749 4 6 0 -0.631479 -0.441469 0.011124 5 1 0 -0.616834 -1.092038 -0.857782 6 1 0 -0.612227 -1.072871 0.893860 7 6 0 1.902619 -0.388884 0.003713 8 1 0 1.768592 -1.457443 0.020914 9 6 0 -1.904139 0.389016 0.008342 10 1 0 -1.772923 1.456768 0.051417 11 6 0 -3.118016 -0.116266 -0.014854 12 1 0 -3.988594 0.510343 -0.011019 13 1 0 -3.293284 -1.177035 -0.032344 14 6 0 3.120683 0.116629 -0.008273 15 1 0 3.298867 1.177266 -0.024827 16 1 0 3.991029 -0.510651 -0.001125 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0123073 1.2795770 1.2242658 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3151365574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002775 -0.000147 0.000419 Ang= -0.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721953. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685306196 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051597 -0.000942247 0.002156196 2 1 -0.000205803 0.000112437 -0.000113404 3 1 -0.000286260 0.000041691 -0.000256975 4 6 -0.000387153 0.001426042 -0.002068617 5 1 0.000461279 -0.000168702 -0.000096927 6 1 0.000148406 -0.000199809 0.000197139 7 6 -0.004979196 -0.000115771 -0.000251017 8 1 -0.000978974 0.000005030 0.000019094 9 6 0.000626835 -0.002492219 0.000474881 10 1 0.000336725 0.001150947 0.000609329 11 6 0.000744556 0.000511195 -0.000894767 12 1 0.000526418 -0.000050028 -0.000468854 13 1 -0.000087641 0.000854348 0.000263498 14 6 0.003768817 -0.000002181 0.000025651 15 1 0.000533432 -0.000028343 0.000099705 16 1 -0.000169845 -0.000102392 0.000305067 ------------------------------------------------------------------- Cartesian Forces: Max 0.004979196 RMS 0.001160037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003933987 RMS 0.000877188 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.48D-03 DEPred=-3.02D-03 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 8.4853D-01 1.1329D+00 Trust test= 8.23D-01 RLast= 3.78D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01255 0.01284 Eigenvalues --- 0.02676 0.02681 0.02682 0.03638 0.04029 Eigenvalues --- 0.04159 0.05251 0.05339 0.09070 0.09119 Eigenvalues --- 0.12686 0.12722 0.15136 0.15998 0.16000 Eigenvalues --- 0.16000 0.16017 0.16071 0.20968 0.21962 Eigenvalues --- 0.22002 0.23655 0.28266 0.28519 0.29613 Eigenvalues --- 0.36641 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37416 Eigenvalues --- 0.52251 0.56152 RFO step: Lambda=-2.23985446D-04 EMin= 2.36746423D-03 Quartic linear search produced a step of -0.09472. Iteration 1 RMS(Cart)= 0.02824826 RMS(Int)= 0.00038210 Iteration 2 RMS(Cart)= 0.00060197 RMS(Int)= 0.00004757 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00004757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 0.00010 -0.00045 0.00078 0.00033 2.05175 R2 2.05125 0.00015 -0.00043 0.00087 0.00044 2.05169 R3 2.90964 0.00238 0.00191 0.00451 0.00641 2.91605 R4 2.87119 0.00094 0.00182 0.00033 0.00215 2.87334 R5 2.05142 -0.00001 -0.00004 -0.00015 -0.00019 2.05123 R6 2.05126 0.00025 -0.00077 0.00165 0.00088 2.05214 R7 2.87175 0.00079 0.00182 -0.00015 0.00167 2.87342 R8 2.03537 -0.00065 -0.00062 -0.00067 -0.00129 2.03407 R9 2.49227 -0.00393 -0.00068 -0.00511 -0.00580 2.48647 R10 2.03457 -0.00030 -0.00036 -0.00024 -0.00060 2.03397 R11 2.48508 0.00153 0.00111 0.00125 0.00236 2.48743 R12 2.02700 0.00054 0.00016 0.00103 0.00119 2.02819 R13 2.03201 -0.00015 -0.00017 -0.00016 -0.00032 2.03169 R14 2.03264 -0.00045 -0.00043 -0.00047 -0.00090 2.03174 R15 2.02742 0.00035 -0.00001 0.00084 0.00083 2.02825 A1 1.87755 0.00011 0.00184 -0.00731 -0.00547 1.87208 A2 1.90364 -0.00055 -0.00028 -0.00111 -0.00140 1.90224 A3 1.91283 -0.00073 -0.00147 -0.00037 -0.00185 1.91098 A4 1.90236 -0.00049 -0.00008 -0.00041 -0.00051 1.90185 A5 1.91282 -0.00071 -0.00133 0.00017 -0.00117 1.91165 A6 1.95306 0.00228 0.00137 0.00840 0.00975 1.96280 A7 1.90202 -0.00036 -0.00031 0.00046 0.00016 1.90218 A8 1.90321 -0.00063 0.00020 -0.00154 -0.00136 1.90186 A9 1.95288 0.00237 0.00146 0.00859 0.01004 1.96293 A10 1.87767 0.00013 0.00171 -0.00696 -0.00525 1.87243 A11 1.91489 -0.00096 0.00020 -0.00497 -0.00477 1.91011 A12 1.91158 -0.00064 -0.00324 0.00380 0.00053 1.91211 A13 2.02400 0.00013 0.00203 -0.00114 0.00089 2.02490 A14 2.17016 0.00124 -0.00130 0.00671 0.00540 2.17556 A15 2.08902 -0.00137 -0.00073 -0.00556 -0.00629 2.08273 A16 2.02622 -0.00048 0.00157 -0.00338 -0.00203 2.02419 A17 2.16891 0.00154 -0.00143 0.00832 0.00668 2.17559 A18 2.08778 -0.00104 -0.00013 -0.00413 -0.00448 2.08330 A19 2.12311 0.00043 -0.00036 0.00288 0.00248 2.12559 A20 2.12914 -0.00014 -0.00191 0.00207 0.00012 2.12926 A21 2.03091 -0.00029 0.00227 -0.00485 -0.00262 2.02829 A22 2.13069 -0.00045 -0.00199 0.00041 -0.00158 2.12910 A23 2.12360 0.00029 -0.00076 0.00262 0.00185 2.12545 A24 2.02890 0.00017 0.00275 -0.00302 -0.00027 2.02863 D1 3.14024 -0.00004 0.00062 0.00173 0.00236 -3.14059 D2 -1.09790 -0.00044 0.00262 -0.00721 -0.00459 -1.10249 D3 1.01950 -0.00013 -0.00038 0.00209 0.00171 1.02120 D4 1.09492 0.00041 -0.00138 0.01135 0.00998 1.10490 D5 3.13996 0.00001 0.00062 0.00241 0.00303 -3.14020 D6 -1.02583 0.00032 -0.00238 0.01171 0.00933 -1.01650 D7 -1.02357 0.00015 -0.00053 0.00597 0.00544 -1.01813 D8 1.02147 -0.00025 0.00147 -0.00297 -0.00151 1.01996 D9 3.13887 0.00006 -0.00154 0.00633 0.00479 -3.13952 D10 2.10999 0.00035 -0.00010 0.00166 0.00156 2.11155 D11 -1.02994 0.00031 -0.00031 -0.00100 -0.00131 -1.03125 D12 -2.11652 -0.00036 0.00050 -0.00734 -0.00684 -2.12335 D13 1.02674 -0.00040 0.00029 -0.00999 -0.00971 1.01703 D14 -0.00407 0.00004 0.00038 -0.00222 -0.00184 -0.00592 D15 3.13918 0.00000 0.00016 -0.00487 -0.00471 3.13447 D16 -0.05602 0.00026 0.00548 -0.02432 -0.01884 -0.07486 D17 3.11094 -0.00037 0.00172 -0.06172 -0.06002 3.05092 D18 -2.16933 -0.00020 0.00475 -0.02717 -0.02240 -2.19173 D19 0.99763 -0.00082 0.00099 -0.06458 -0.06358 0.93405 D20 2.05654 0.00058 0.00447 -0.01803 -0.01355 2.04300 D21 -1.05969 -0.00004 0.00071 -0.05544 -0.05473 -1.11441 D22 -0.00098 0.00001 0.00014 0.00086 0.00100 0.00001 D23 3.13964 0.00007 0.00028 0.00270 0.00299 -3.14056 D24 -3.14086 -0.00004 -0.00008 -0.00189 -0.00197 3.14036 D25 -0.00023 0.00003 0.00006 -0.00005 0.00002 -0.00022 D26 3.13633 0.00009 -0.01434 0.03333 0.01898 -3.12788 D27 0.00164 -0.00043 -0.01489 0.01681 0.00192 0.00356 D28 0.02094 -0.00057 -0.01821 -0.00533 -0.02353 -0.00260 D29 -3.11375 -0.00109 -0.01876 -0.02185 -0.04060 3.12884 Item Value Threshold Converged? Maximum Force 0.003934 0.000450 NO RMS Force 0.000877 0.000300 NO Maximum Displacement 0.119548 0.001800 NO RMS Displacement 0.028148 0.001200 NO Predicted change in Energy=-1.415079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.746097 2.217162 1.254637 2 1 0 -3.103131 1.696892 0.371075 3 1 0 -3.106547 3.239504 1.194202 4 6 0 -1.203078 2.227784 1.241916 5 1 0 -0.846185 2.747038 2.125790 6 1 0 -0.842549 1.205136 1.300932 7 6 0 -3.312188 1.551327 2.498880 8 1 0 -2.590220 1.171616 3.201153 9 6 0 -0.636802 2.896168 -0.000927 10 1 0 -1.356533 3.207852 -0.738032 11 6 0 0.642501 3.123552 -0.211418 12 1 0 0.991077 3.610914 -1.101859 13 1 0 1.396188 2.840726 0.501218 14 6 0 -4.595301 1.418414 2.758194 15 1 0 -5.352628 1.782621 2.087553 16 1 0 -4.944502 0.940162 3.653355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085742 0.000000 3 H 1.085707 1.748486 0.000000 4 C 1.543108 2.156481 2.156165 0.000000 5 H 2.156234 3.045593 2.493916 1.085464 0.000000 6 H 2.156348 2.493329 3.045609 1.085944 1.748676 7 C 1.520505 2.143000 2.143458 2.546743 2.765880 8 H 2.215037 2.923753 2.927559 2.622644 2.584573 9 C 2.546884 2.767567 2.765114 1.520548 2.142197 10 H 2.623563 2.561976 2.607121 2.214560 2.945214 11 C 3.801770 4.050236 4.005568 2.514109 2.796514 12 H 4.632720 4.753478 4.711727 3.495805 3.813074 13 H 4.256172 4.644261 4.573170 2.771374 2.770605 14 C 2.513610 2.828861 2.824681 3.802809 4.027536 15 H 2.770664 2.830881 2.822316 4.258174 4.608644 16 H 3.495363 3.838835 3.835686 4.633709 4.732278 6 7 8 9 10 6 H 0.000000 7 C 2.766595 0.000000 8 H 2.581921 1.076385 0.000000 9 C 2.144006 3.900683 4.128346 0.000000 10 H 2.903864 4.128712 4.602762 1.076329 0.000000 11 C 2.858829 5.045510 5.089811 1.316292 2.068953 12 H 3.863077 5.977066 6.106699 2.091149 2.409586 13 H 2.885592 5.274658 5.095785 2.094821 3.041052 14 C 4.031407 1.315784 2.068205 5.046407 5.090707 15 H 4.614442 2.094298 3.040449 5.276434 5.097450 16 H 4.736045 2.090642 2.408464 5.977961 6.107391 11 12 13 14 15 11 C 0.000000 12 H 1.073272 0.000000 13 H 1.075122 1.824051 0.000000 14 C 6.257848 7.135453 6.558571 0.000000 15 H 6.559340 7.331958 7.013029 1.075151 0.000000 16 H 7.135704 8.060774 7.331607 1.073304 1.824292 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634322 0.438628 0.002741 2 1 0 0.629057 1.101334 0.862758 3 1 0 0.607699 1.062854 -0.885174 4 6 0 -0.634549 -0.438847 0.037195 5 1 0 -0.628724 -1.102070 -0.822068 6 1 0 -0.608617 -1.062193 0.926038 7 6 0 1.911463 -0.386501 0.005884 8 1 0 1.783328 -1.454785 0.036778 9 6 0 -1.911861 0.386079 0.031149 10 1 0 -1.783750 1.453784 0.076714 11 6 0 -3.126548 -0.115725 -0.042012 12 1 0 -3.997463 0.511366 -0.055287 13 1 0 -3.302883 -1.174643 -0.101060 14 6 0 3.126983 0.116186 -0.027356 15 1 0 3.304297 1.176114 -0.059948 16 1 0 3.998195 -0.510682 -0.024354 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0705186 1.2718811 1.2177952 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0242554606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001635 -0.000118 -0.000068 Ang= 0.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721926. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685424967 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043786 0.000092032 -0.000019511 2 1 0.000004339 -0.000155470 -0.000092829 3 1 -0.000046037 0.000096185 0.000077901 4 6 0.000188399 -0.000277060 -0.000195954 5 1 0.000199919 -0.000055868 0.000136191 6 1 -0.000139069 -0.000205016 -0.000197727 7 6 0.000641595 0.000272771 -0.000237679 8 1 0.000038120 -0.000109840 0.000037504 9 6 -0.000200249 0.001189238 0.000990677 10 1 0.000076223 -0.000672031 -0.000548778 11 6 -0.000400532 0.000427223 0.000436546 12 1 -0.000105144 -0.000476648 -0.000269946 13 1 0.000010629 -0.000188477 -0.000005477 14 6 -0.000307137 0.000097926 -0.000033628 15 1 -0.000031566 -0.000001289 -0.000041580 16 1 0.000114296 -0.000033675 -0.000035710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189238 RMS 0.000326892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000731117 RMS 0.000220783 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.19D-04 DEPred=-1.42D-04 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.4270D+00 3.7044D-01 Trust test= 8.39D-01 RLast= 1.23D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00174 0.00237 0.00237 0.01250 0.01687 Eigenvalues --- 0.02681 0.02681 0.02961 0.03630 0.03960 Eigenvalues --- 0.04109 0.05318 0.05391 0.09169 0.09214 Eigenvalues --- 0.12748 0.12783 0.15225 0.15922 0.15999 Eigenvalues --- 0.16000 0.16000 0.16122 0.20808 0.21964 Eigenvalues --- 0.22002 0.23936 0.28283 0.28517 0.31415 Eigenvalues --- 0.36622 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37287 0.37458 Eigenvalues --- 0.52227 0.56730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.32042773D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87128 0.12872 Iteration 1 RMS(Cart)= 0.04076720 RMS(Int)= 0.00090133 Iteration 2 RMS(Cart)= 0.00117719 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05175 0.00015 -0.00004 0.00064 0.00059 2.05235 R2 2.05169 0.00010 -0.00006 0.00059 0.00053 2.05222 R3 2.91605 -0.00037 -0.00083 0.00264 0.00181 2.91787 R4 2.87334 -0.00052 -0.00028 -0.00045 -0.00073 2.87261 R5 2.05123 0.00015 0.00002 0.00032 0.00035 2.05157 R6 2.05214 0.00014 -0.00011 0.00093 0.00082 2.05296 R7 2.87342 -0.00060 -0.00022 -0.00097 -0.00118 2.87224 R8 2.03407 0.00009 0.00017 -0.00051 -0.00034 2.03373 R9 2.48647 0.00019 0.00075 -0.00330 -0.00256 2.48391 R10 2.03397 0.00013 0.00008 -0.00001 0.00007 2.03403 R11 2.48743 -0.00055 -0.00030 0.00029 -0.00001 2.48742 R12 2.02819 -0.00003 -0.00015 0.00066 0.00050 2.02869 R13 2.03169 0.00005 0.00004 -0.00004 0.00001 2.03169 R14 2.03174 0.00005 0.00012 -0.00038 -0.00027 2.03147 R15 2.02825 -0.00005 -0.00011 0.00039 0.00028 2.02853 A1 1.87208 0.00000 0.00070 -0.00239 -0.00168 1.87040 A2 1.90224 0.00008 0.00018 -0.00069 -0.00051 1.90173 A3 1.91098 0.00010 0.00024 -0.00095 -0.00071 1.91027 A4 1.90185 0.00012 0.00007 0.00018 0.00024 1.90209 A5 1.91165 0.00007 0.00015 -0.00064 -0.00049 1.91116 A6 1.96280 -0.00036 -0.00125 0.00418 0.00293 1.96573 A7 1.90218 0.00015 -0.00002 0.00114 0.00111 1.90330 A8 1.90186 0.00009 0.00017 -0.00115 -0.00097 1.90089 A9 1.96293 -0.00045 -0.00129 0.00407 0.00278 1.96570 A10 1.87243 -0.00003 0.00068 -0.00252 -0.00184 1.87058 A11 1.91011 0.00017 0.00061 -0.00161 -0.00100 1.90912 A12 1.91211 0.00008 -0.00007 -0.00023 -0.00030 1.91181 A13 2.02490 0.00012 -0.00012 0.00076 0.00065 2.02554 A14 2.17556 -0.00017 -0.00070 0.00278 0.00208 2.17764 A15 2.08273 0.00006 0.00081 -0.00354 -0.00273 2.08000 A16 2.02419 0.00023 0.00026 -0.00034 -0.00009 2.02410 A17 2.17559 -0.00018 -0.00086 0.00350 0.00263 2.17822 A18 2.08330 -0.00004 0.00058 -0.00301 -0.00244 2.08086 A19 2.12559 -0.00016 -0.00032 0.00072 0.00038 2.12597 A20 2.12926 0.00002 -0.00002 0.00037 0.00034 2.12960 A21 2.02829 0.00014 0.00034 -0.00101 -0.00068 2.02761 A22 2.12910 0.00007 0.00020 -0.00045 -0.00025 2.12886 A23 2.12545 -0.00014 -0.00024 0.00048 0.00024 2.12570 A24 2.02863 0.00007 0.00004 -0.00003 0.00000 2.02863 D1 -3.14059 0.00003 -0.00030 0.00066 0.00036 -3.14023 D2 -1.10249 0.00013 0.00059 -0.00236 -0.00177 -1.10426 D3 1.02120 0.00001 -0.00022 -0.00077 -0.00099 1.02022 D4 1.10490 -0.00009 -0.00128 0.00380 0.00252 1.10742 D5 -3.14020 0.00001 -0.00039 0.00078 0.00039 -3.13980 D6 -1.01650 -0.00011 -0.00120 0.00237 0.00117 -1.01533 D7 -1.01813 -0.00003 -0.00070 0.00174 0.00104 -1.01709 D8 1.01996 0.00007 0.00019 -0.00128 -0.00109 1.01887 D9 -3.13952 -0.00005 -0.00062 0.00031 -0.00031 -3.13984 D10 2.11155 -0.00010 -0.00020 -0.00812 -0.00833 2.10323 D11 -1.03125 -0.00006 0.00017 -0.00691 -0.00674 -1.03799 D12 -2.12335 0.00001 0.00088 -0.01194 -0.01106 -2.13441 D13 1.01703 0.00005 0.00125 -0.01072 -0.00947 1.00756 D14 -0.00592 -0.00003 0.00024 -0.00937 -0.00913 -0.01505 D15 3.13447 0.00001 0.00061 -0.00816 -0.00755 3.12692 D16 -0.07486 -0.00040 0.00243 -0.09509 -0.09267 -0.16752 D17 3.05092 0.00012 0.00773 -0.08408 -0.07634 2.97458 D18 -2.19173 -0.00041 0.00288 -0.09811 -0.09523 -2.28696 D19 0.93405 0.00011 0.00818 -0.08710 -0.07891 0.85514 D20 2.04300 -0.00052 0.00174 -0.09399 -0.09225 1.95074 D21 -1.11441 0.00000 0.00704 -0.08298 -0.07593 -1.19034 D22 0.00001 0.00000 -0.00013 -0.00034 -0.00046 -0.00045 D23 -3.14056 -0.00006 -0.00038 -0.00101 -0.00139 3.14123 D24 3.14036 0.00004 0.00025 0.00092 0.00117 3.14153 D25 -0.00022 -0.00002 0.00000 0.00025 0.00024 0.00003 D26 -3.12788 -0.00073 -0.00244 -0.01835 -0.02079 3.13452 D27 0.00356 -0.00012 -0.00025 -0.00892 -0.00916 -0.00560 D28 -0.00260 -0.00019 0.00303 -0.00697 -0.00395 -0.00655 D29 3.12884 0.00042 0.00523 0.00246 0.00767 3.13651 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.176657 0.001800 NO RMS Displacement 0.040743 0.001200 NO Predicted change in Energy=-6.130194D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745521 2.214797 1.254912 2 1 0 -3.117020 1.708039 0.369078 3 1 0 -3.092351 3.242716 1.205288 4 6 0 -1.201712 2.203830 1.228857 5 1 0 -0.828754 2.708893 2.114544 6 1 0 -0.856028 1.175029 1.276705 7 6 0 -3.314281 1.546689 2.496246 8 1 0 -2.594958 1.141612 3.186680 9 6 0 -0.633032 2.874022 -0.011148 10 1 0 -1.343683 3.123082 -0.780240 11 6 0 0.638894 3.158766 -0.194799 12 1 0 0.989521 3.628103 -1.094392 13 1 0 1.385882 2.934209 0.545117 14 6 0 -4.595606 1.437242 2.768196 15 1 0 -5.352297 1.825399 2.110626 16 1 0 -4.945047 0.954443 3.660999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086055 0.000000 3 H 1.085989 1.747881 0.000000 4 C 1.544068 2.157181 2.157395 0.000000 5 H 2.158030 3.047051 2.497116 1.085646 0.000000 6 H 2.156798 2.493987 3.046567 1.086379 1.747986 7 C 1.520121 2.142379 2.142973 2.549717 2.770246 8 H 2.214977 2.921005 2.930521 2.627263 2.593322 9 C 2.549528 2.770249 2.768375 1.519923 2.141060 10 H 2.632865 2.543227 2.648486 2.213967 2.969256 11 C 3.800923 4.065644 3.986162 2.515260 2.772985 12 H 4.633271 4.763619 4.700928 3.496790 3.801097 13 H 4.253218 4.670183 4.537133 2.774275 2.723689 14 C 2.513450 2.831133 2.821735 3.804699 4.029085 15 H 2.771129 2.836058 2.817052 4.260056 4.609015 16 H 3.495090 3.840095 3.833952 4.635605 4.734288 6 7 8 9 10 6 H 0.000000 7 C 2.769191 0.000000 8 H 2.583215 1.076203 0.000000 9 C 2.143564 3.903580 4.132372 0.000000 10 H 2.874673 4.135655 4.607426 1.076364 0.000000 11 C 2.887097 5.046595 5.095205 1.316284 2.067517 12 H 3.878882 5.978936 6.112176 2.091587 2.407815 13 H 2.942125 5.274814 5.102779 2.095011 3.040193 14 C 4.034568 1.314430 2.065216 5.048868 5.099849 15 H 4.618965 2.092819 3.037824 5.279488 5.109802 16 H 4.738522 2.089689 2.404772 5.980210 6.115343 11 12 13 14 15 11 C 0.000000 12 H 1.073537 0.000000 13 H 1.075125 1.823891 0.000000 14 C 6.256435 7.135341 6.554478 0.000000 15 H 6.556465 7.330794 7.005950 1.075010 0.000000 16 H 7.134887 8.061097 7.328633 1.073453 1.824301 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634486 0.437462 0.001771 2 1 0 0.636081 1.120751 0.845945 3 1 0 0.600179 1.041932 -0.899789 4 6 0 -0.635334 -0.438523 0.067742 5 1 0 -0.637712 -1.123153 -0.774815 6 1 0 -0.600735 -1.041343 0.970864 7 6 0 1.913228 -0.384397 0.013351 8 1 0 1.788827 -1.451350 0.079301 9 6 0 -1.913935 0.383152 0.053701 10 1 0 -1.791813 1.447002 0.162646 11 6 0 -3.125288 -0.114395 -0.079246 12 1 0 -3.997538 0.511427 -0.076207 13 1 0 -3.298712 -1.169038 -0.195631 14 6 0 3.126817 0.116496 -0.050166 15 1 0 3.303060 1.174843 -0.117134 16 1 0 3.998513 -0.509845 -0.038101 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9797809 1.2708759 1.2178192 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9929916180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003544 -0.000109 -0.000131 Ang= 0.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721926. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685576600 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131954 0.000877803 -0.000802223 2 1 0.000132381 -0.000182355 0.000023574 3 1 0.000134705 -0.000053483 0.000090946 4 6 0.000390338 0.000111286 0.001072309 5 1 0.000090373 -0.000267074 0.000107248 6 1 -0.000342604 -0.000155590 -0.000527798 7 6 0.002744601 -0.000039943 -0.000118421 8 1 0.000410211 -0.000087650 0.000020068 9 6 -0.000684980 0.000363952 -0.000096308 10 1 -0.000088176 -0.000674221 -0.000429869 11 6 -0.000100908 -0.000034979 0.000500571 12 1 -0.000322012 -0.000101013 0.000114575 13 1 -0.000046776 0.000057578 0.000147850 14 6 -0.002133377 0.000076925 0.000077471 15 1 -0.000211378 0.000067848 -0.000048003 16 1 0.000159555 0.000040916 -0.000131989 ------------------------------------------------------------------- Cartesian Forces: Max 0.002744601 RMS 0.000602019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002093489 RMS 0.000454748 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.52D-04 DEPred=-6.13D-05 R= 2.47D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 1.4270D+00 6.3731D-01 Trust test= 2.47D+00 RLast= 2.12D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- -0.01338 0.00071 0.00237 0.00237 0.01248 Eigenvalues --- 0.02181 0.02681 0.02681 0.03548 0.03938 Eigenvalues --- 0.04085 0.05004 0.05311 0.09195 0.09222 Eigenvalues --- 0.12515 0.12771 0.14974 0.15789 0.15997 Eigenvalues --- 0.16000 0.16000 0.16038 0.19979 0.21959 Eigenvalues --- 0.21997 0.22929 0.27979 0.28475 0.28913 Eigenvalues --- 0.36490 0.37164 0.37225 0.37226 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37315 Eigenvalues --- 0.51372 0.53657 Use linear search instead of GDIIS. RFO step: Lambda=-1.34137916D-02 EMin=-1.33808571D-02 I= 1 Eig= -1.34D-02 Dot1= 3.97D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.97D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.18D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09619041 RMS(Int)= 0.01982760 Iteration 2 RMS(Cart)= 0.03451088 RMS(Int)= 0.00293054 Iteration 3 RMS(Cart)= 0.00115702 RMS(Int)= 0.00280227 Iteration 4 RMS(Cart)= 0.00000225 RMS(Int)= 0.00280227 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00280227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05235 0.00002 0.00000 -0.00473 -0.00473 2.04762 R2 2.05222 -0.00010 0.00000 -0.00634 -0.00634 2.04588 R3 2.91787 -0.00111 0.00000 -0.00919 -0.00919 2.90868 R4 2.87261 -0.00055 0.00000 0.00960 0.00960 2.88221 R5 2.05157 -0.00001 0.00000 -0.00648 -0.00648 2.04509 R6 2.05296 0.00002 0.00000 -0.00341 -0.00341 2.04955 R7 2.87224 -0.00083 0.00000 0.00131 0.00131 2.87355 R8 2.03373 0.00032 0.00000 0.00254 0.00254 2.03627 R9 2.48391 0.00209 0.00000 0.02580 0.02580 2.50971 R10 2.03403 0.00021 0.00000 -0.00029 -0.00029 2.03374 R11 2.48742 -0.00058 0.00000 0.00965 0.00965 2.49707 R12 2.02869 -0.00025 0.00000 -0.00349 -0.00349 2.02520 R13 2.03169 0.00006 0.00000 -0.00128 -0.00128 2.03041 R14 2.03147 0.00020 0.00000 0.00164 0.00164 2.03311 R15 2.02853 -0.00018 0.00000 -0.00167 -0.00167 2.02686 A1 1.87040 -0.00003 0.00000 0.00309 0.00306 1.87345 A2 1.90173 0.00026 0.00000 0.00033 0.00032 1.90205 A3 1.91027 0.00032 0.00000 0.00232 0.00226 1.91253 A4 1.90209 0.00022 0.00000 -0.00330 -0.00325 1.89884 A5 1.91116 0.00038 0.00000 0.01272 0.01269 1.92385 A6 1.96573 -0.00110 0.00000 -0.01441 -0.01441 1.95132 A7 1.90330 0.00016 0.00000 -0.00497 -0.00491 1.89838 A8 1.90089 0.00036 0.00000 0.00390 0.00377 1.90466 A9 1.96570 -0.00118 0.00000 -0.01317 -0.01321 1.95250 A10 1.87058 -0.00004 0.00000 0.00724 0.00727 1.87785 A11 1.90912 0.00060 0.00000 0.01894 0.01896 1.92807 A12 1.91181 0.00015 0.00000 -0.01099 -0.01104 1.90078 A13 2.02554 0.00005 0.00000 -0.00485 -0.00492 2.02062 A14 2.17764 -0.00063 0.00000 -0.01084 -0.01092 2.16672 A15 2.08000 0.00059 0.00000 0.01570 0.01562 2.09562 A16 2.02410 0.00029 0.00000 -0.00560 -0.01490 2.00920 A17 2.17822 -0.00075 0.00000 -0.01280 -0.02220 2.15603 A18 2.08086 0.00045 0.00000 0.01851 0.00859 2.08945 A19 2.12597 -0.00028 0.00000 -0.00093 -0.00994 2.11603 A20 2.12960 0.00004 0.00000 -0.00074 -0.00974 2.11986 A21 2.02761 0.00024 0.00000 0.00198 -0.00730 2.02031 A22 2.12886 0.00021 0.00000 0.00272 0.00264 2.13150 A23 2.12570 -0.00021 0.00000 -0.00018 -0.00026 2.12543 A24 2.02863 0.00001 0.00000 -0.00254 -0.00262 2.02601 D1 -3.14023 0.00007 0.00000 0.00237 0.00237 -3.13785 D2 -1.10426 0.00031 0.00000 0.01044 0.01043 -1.09383 D3 1.02022 -0.00002 0.00000 -0.00947 -0.00949 1.01072 D4 1.10742 -0.00016 0.00000 0.00033 0.00036 1.10777 D5 -3.13980 0.00008 0.00000 0.00839 0.00841 -3.13140 D6 -1.01533 -0.00026 0.00000 -0.01151 -0.01151 -1.02684 D7 -1.01709 -0.00007 0.00000 -0.00397 -0.00396 -1.02106 D8 1.01887 0.00017 0.00000 0.00409 0.00409 1.02296 D9 -3.13984 -0.00017 0.00000 -0.01581 -0.01583 3.12752 D10 2.10323 -0.00023 0.00000 -0.01257 -0.01264 2.09058 D11 -1.03799 -0.00022 0.00000 -0.03561 -0.03558 -1.07357 D12 -2.13441 0.00014 0.00000 -0.00012 -0.00013 -2.13453 D13 1.00756 0.00014 0.00000 -0.02316 -0.02306 0.98450 D14 -0.01505 -0.00005 0.00000 -0.00500 -0.00508 -0.02013 D15 3.12692 -0.00004 0.00000 -0.02804 -0.02802 3.09890 D16 -0.16752 -0.00043 0.00000 -0.00381 -0.00501 -0.17253 D17 2.97458 -0.00029 0.00000 -0.26230 -0.26127 2.71331 D18 -2.28696 -0.00027 0.00000 -0.00203 -0.00312 -2.29008 D19 0.85514 -0.00013 0.00000 -0.26052 -0.25938 0.59576 D20 1.95074 -0.00066 0.00000 -0.01541 -0.01646 1.93428 D21 -1.19034 -0.00051 0.00000 -0.27389 -0.27272 -1.46306 D22 -0.00045 -0.00003 0.00000 -0.00232 -0.00225 -0.00270 D23 3.14123 -0.00002 0.00000 0.02195 0.02203 -3.11992 D24 3.14153 -0.00002 0.00000 -0.02603 -0.02611 3.11542 D25 0.00003 -0.00002 0.00000 -0.00175 -0.00183 -0.00180 D26 3.13452 -0.00007 0.00000 0.27994 0.27956 -2.86911 D27 -0.00560 -0.00018 0.00000 0.01855 0.02008 0.01448 D28 -0.00655 0.00008 0.00000 0.01368 0.01215 0.00560 D29 3.13651 -0.00003 0.00000 -0.24772 -0.24733 2.88918 Item Value Threshold Converged? Maximum Force 0.002093 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.414841 0.001800 NO RMS Displacement 0.126929 0.001200 NO Predicted change in Energy=-2.725576D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722375 2.180034 1.225553 2 1 0 -3.125429 1.684850 0.350093 3 1 0 -3.014393 3.221089 1.170536 4 6 0 -1.186105 2.093195 1.186967 5 1 0 -0.787370 2.585314 2.064475 6 1 0 -0.887789 1.051401 1.231376 7 6 0 -3.294605 1.537660 2.484977 8 1 0 -2.574286 1.100786 3.156835 9 6 0 -0.615165 2.715731 -0.077450 10 1 0 -1.341700 2.970961 -0.829267 11 6 0 0.613721 3.193452 -0.165169 12 1 0 0.903355 3.837778 -0.971070 13 1 0 1.291554 3.153734 0.667541 14 6 0 -4.587080 1.516618 2.789723 15 1 0 -5.331923 1.963561 2.154933 16 1 0 -4.946403 1.070705 3.696616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083554 0.000000 3 H 1.082635 1.745132 0.000000 4 C 1.539206 2.151297 2.148267 0.000000 5 H 2.147623 3.035862 2.482533 1.082216 0.000000 6 H 2.153962 2.486956 3.038699 1.084573 1.748435 7 C 1.525202 2.146629 2.154115 2.537562 2.749659 8 H 2.217331 2.919365 2.938497 2.606205 2.567127 9 C 2.534782 2.747169 2.751209 1.520616 2.152790 10 H 2.598867 2.495328 2.619099 2.204514 2.971489 11 C 3.753753 4.064803 3.866276 2.505636 2.702629 12 H 4.551833 4.755173 4.507276 3.473692 3.693474 13 H 4.167864 4.665633 4.335749 2.744693 2.568356 14 C 2.522672 2.848950 2.828486 3.803669 4.013214 15 H 2.778552 2.864217 2.814491 4.259292 4.587780 16 H 3.504720 3.859058 3.838996 4.635047 4.717571 6 7 8 9 10 6 H 0.000000 7 C 2.756942 0.000000 8 H 2.560099 1.077549 0.000000 9 C 2.134793 3.890152 4.111788 0.000000 10 H 2.852542 4.105168 4.572290 1.076209 0.000000 11 C 2.965342 5.003992 5.057505 1.321390 2.077066 12 H 3.977796 5.904039 6.051835 2.088887 2.410758 13 H 3.080137 5.191110 5.035464 2.093426 3.034447 14 C 4.040993 1.328083 2.087828 5.043279 5.073922 15 H 4.629830 2.107365 3.058227 5.272296 5.083521 16 H 4.748697 2.101083 2.432942 5.975726 6.090030 11 12 13 14 15 11 C 0.000000 12 H 1.071690 0.000000 13 H 1.074449 1.817598 0.000000 14 C 6.212205 7.048136 6.460816 0.000000 15 H 6.499707 7.222415 6.891973 1.075875 0.000000 16 H 7.094675 7.978950 7.240608 1.072570 1.822801 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614774 0.437402 0.024209 2 1 0 0.635722 1.143503 0.845836 3 1 0 0.537868 1.009940 -0.891424 4 6 0 -0.634536 -0.451424 0.159735 5 1 0 -0.650073 -1.157613 -0.660172 6 1 0 -0.567953 -1.020027 1.080906 7 6 0 1.898604 -0.386019 0.025039 8 1 0 1.772543 -1.450300 0.136953 9 6 0 -1.914375 0.369502 0.178854 10 1 0 -1.773726 1.433001 0.264964 11 6 0 -3.093581 -0.108551 -0.177532 12 1 0 -3.917013 0.543953 -0.389001 13 1 0 -3.212873 -1.128426 -0.493862 14 6 0 3.113904 0.127935 -0.125633 15 1 0 3.276025 1.182529 -0.263676 16 1 0 3.990745 -0.489632 -0.138554 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7024029 1.2849423 1.2356506 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2066107920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001896 -0.000162 -0.000703 Ang= 0.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721981. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680897258 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062173 -0.003986478 0.002889990 2 1 -0.000931279 -0.001015880 -0.001063724 3 1 -0.001572251 0.001689152 0.000995929 4 6 0.001701055 -0.008981844 -0.006828824 5 1 0.002876254 0.001053865 -0.000097868 6 1 -0.001273351 -0.002379130 0.001987824 7 6 -0.014818667 0.004299891 0.000795550 8 1 -0.002122921 -0.000867720 -0.000400283 9 6 0.001680002 0.021228926 0.012902248 10 1 0.003122438 -0.008248898 -0.006082234 11 6 -0.012473030 0.011125834 0.005712756 12 1 0.004153563 -0.006801949 -0.006083802 13 1 0.003181412 -0.006470170 -0.002342172 14 6 0.015127089 0.001231363 -0.002069998 15 1 0.001126513 -0.000767934 -0.000503838 16 1 0.000285346 -0.001109028 0.000188447 ------------------------------------------------------------------- Cartesian Forces: Max 0.021228926 RMS 0.006243979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016632644 RMS 0.003483931 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 6 5 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01380 0.00217 0.00237 0.00310 0.01263 Eigenvalues --- 0.02357 0.02683 0.02688 0.03449 0.04024 Eigenvalues --- 0.04269 0.04825 0.05349 0.08772 0.09065 Eigenvalues --- 0.10725 0.12670 0.13398 0.15084 0.15707 Eigenvalues --- 0.15990 0.16000 0.16027 0.16921 0.21655 Eigenvalues --- 0.21966 0.22124 0.26805 0.28093 0.28546 Eigenvalues --- 0.36538 0.36922 0.37223 0.37226 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.37274 Eigenvalues --- 0.49854 0.52248 RFO step: Lambda=-1.42060099D-02 EMin=-1.38031153D-02 I= 1 Eig= -1.38D-02 Dot1= -1.43D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.43D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.45D-05. Quartic linear search produced a step of -0.96044. Iteration 1 RMS(Cart)= 0.10105110 RMS(Int)= 0.02951291 Iteration 2 RMS(Cart)= 0.03319579 RMS(Int)= 0.00392922 Iteration 3 RMS(Cart)= 0.00223581 RMS(Int)= 0.00340911 Iteration 4 RMS(Cart)= 0.00000564 RMS(Int)= 0.00340911 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00340911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04762 0.00167 0.00454 -0.00437 0.00017 2.04779 R2 2.04588 0.00200 0.00609 -0.00715 -0.00106 2.04483 R3 2.90868 0.00295 0.00882 -0.07563 -0.06681 2.84187 R4 2.88221 -0.00267 -0.00922 -0.02600 -0.03522 2.84699 R5 2.04509 0.00146 0.00623 0.00190 0.00812 2.05321 R6 2.04955 0.00202 0.00328 -0.01102 -0.00774 2.04180 R7 2.87355 0.00089 -0.00126 -0.02698 -0.02824 2.84531 R8 2.03627 -0.00132 -0.00244 0.01461 0.01216 2.04843 R9 2.50971 -0.01663 -0.02478 0.07533 0.05055 2.56026 R10 2.03374 0.00018 0.00028 0.00765 0.00793 2.04167 R11 2.49707 -0.00537 -0.00927 -0.02451 -0.03378 2.46329 R12 2.02520 0.00161 0.00335 -0.01437 -0.01102 2.01418 R13 2.03041 0.00043 0.00123 0.00334 0.00457 2.03498 R14 2.03311 -0.00080 -0.00157 0.00980 0.00823 2.04134 R15 2.02686 0.00052 0.00160 -0.01081 -0.00921 2.01766 A1 1.87345 0.00038 -0.00294 0.05959 0.05585 1.92930 A2 1.90205 -0.00035 -0.00031 0.01551 0.01443 1.91648 A3 1.91253 -0.00075 -0.00217 0.01874 0.01584 1.92837 A4 1.89884 0.00028 0.00312 0.00989 0.01148 1.91032 A5 1.92385 -0.00183 -0.01218 0.01833 0.00488 1.92873 A6 1.95132 0.00221 0.01384 -0.11502 -0.10234 1.84898 A7 1.89838 0.00173 0.00472 0.00309 0.00846 1.90684 A8 1.90466 -0.00188 -0.00362 0.01825 0.01226 1.91692 A9 1.95250 0.00068 0.01269 -0.11995 -0.10832 1.84418 A10 1.87785 -0.00020 -0.00698 0.05745 0.04963 1.92748 A11 1.92807 -0.00264 -0.01821 0.06780 0.04888 1.97695 A12 1.90078 0.00225 0.01060 -0.02008 -0.01142 1.88936 A13 2.02062 0.00089 0.00473 0.00050 0.00516 2.02578 A14 2.16672 0.00140 0.01049 -0.07181 -0.06140 2.10532 A15 2.09562 -0.00227 -0.01500 0.07150 0.05641 2.15204 A16 2.00920 0.00083 0.01431 0.05209 0.05122 2.06042 A17 2.15603 0.00469 0.02132 -0.07617 -0.07003 2.08600 A18 2.08945 -0.00367 -0.00825 0.05983 0.03620 2.12565 A19 2.11603 0.00217 0.00955 -0.03039 -0.02544 2.09059 A20 2.11986 0.00118 0.00936 -0.00263 0.00212 2.12198 A21 2.02031 -0.00014 0.00701 0.04637 0.04877 2.06908 A22 2.13150 -0.00084 -0.00254 0.01397 0.01137 2.14287 A23 2.12543 -0.00016 0.00025 -0.02786 -0.02768 2.09776 A24 2.02601 0.00102 0.00251 0.01407 0.01652 2.04253 D1 -3.13785 -0.00036 -0.00228 0.00868 0.00662 -3.13124 D2 -1.09383 -0.00068 -0.01001 0.08940 0.07924 -1.01459 D3 1.01072 0.00132 0.00912 -0.00030 0.00879 1.01951 D4 1.10777 -0.00078 -0.00034 -0.07657 -0.07666 1.03111 D5 -3.13140 -0.00109 -0.00807 0.00415 -0.00403 -3.13543 D6 -1.02684 0.00090 0.01106 -0.08555 -0.07448 -1.10132 D7 -1.02106 -0.00011 0.00381 -0.03153 -0.02759 -1.04865 D8 1.02296 -0.00042 -0.00392 0.04919 0.04503 1.06799 D9 3.12752 0.00157 0.01521 -0.04051 -0.02542 3.10210 D10 2.09058 0.00008 0.01214 -0.07130 -0.05887 2.03172 D11 -1.07357 0.00079 0.03417 -0.06067 -0.02675 -1.10031 D12 -2.13453 -0.00100 0.00012 0.02382 0.02391 -2.11062 D13 0.98450 -0.00029 0.02215 0.03445 0.05604 1.04054 D14 -0.02013 -0.00042 0.00488 -0.02832 -0.02290 -0.04303 D15 3.09890 0.00029 0.02691 -0.01769 0.00922 3.10813 D16 -0.17253 -0.00393 0.00481 -0.22987 -0.22564 -0.39818 D17 2.71331 0.00361 0.25093 -0.06204 0.18684 2.90015 D18 -2.29008 -0.00477 0.00300 -0.19934 -0.19488 -2.48496 D19 0.59576 0.00277 0.24912 -0.03152 0.21760 0.81336 D20 1.93428 -0.00434 0.01581 -0.29688 -0.27975 1.65453 D21 -1.46306 0.00320 0.26193 -0.12905 0.13273 -1.33032 D22 -0.00270 0.00029 0.00216 -0.00723 -0.00545 -0.00815 D23 -3.11992 -0.00112 -0.02116 -0.01661 -0.03814 3.12513 D24 3.11542 0.00107 0.02507 0.00286 0.02831 -3.13946 D25 -0.00180 -0.00034 0.00176 -0.00651 -0.00438 -0.00619 D26 -2.86911 -0.01281 -0.26850 -0.09357 -0.36196 3.05212 D27 0.01448 0.00226 -0.01929 -0.02420 -0.04361 -0.02914 D28 0.00560 -0.00424 -0.01166 0.07926 0.06772 0.07331 D29 2.88918 0.01083 0.23755 0.14862 0.38606 -3.00794 Item Value Threshold Converged? Maximum Force 0.016633 0.000450 NO RMS Force 0.003484 0.000300 NO Maximum Displacement 0.514841 0.001800 NO RMS Displacement 0.128722 0.001200 NO Predicted change in Energy=-3.875493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.713435 2.264601 1.219580 2 1 0 -3.078728 1.770691 0.326888 3 1 0 -3.020274 3.302186 1.231954 4 6 0 -1.212428 2.185600 1.267636 5 1 0 -0.856675 2.673909 2.170691 6 1 0 -0.899009 1.151743 1.249293 7 6 0 -3.204847 1.554118 2.453866 8 1 0 -2.442279 1.109230 3.082825 9 6 0 -0.729867 2.847154 0.004096 10 1 0 -1.410624 2.901102 -0.833125 11 6 0 0.527180 3.172376 -0.110879 12 1 0 0.890178 3.565336 -1.032765 13 1 0 1.228758 3.003602 0.688460 14 6 0 -4.529786 1.482810 2.727767 15 1 0 -5.282793 1.927784 2.093828 16 1 0 -4.871365 0.964627 3.596553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083644 0.000000 3 H 1.082075 1.779899 0.000000 4 C 1.503853 2.130782 2.125169 0.000000 5 H 2.125959 3.025381 2.440721 1.086514 0.000000 6 H 2.128727 2.446447 3.020674 1.080476 1.779819 7 C 1.506563 2.141692 2.140766 2.403257 2.616874 8 H 2.209092 2.904786 2.927261 2.442543 2.407145 9 C 2.398189 2.603865 2.638305 1.505673 2.177206 10 H 2.513176 2.325087 2.648848 2.228099 3.062905 11 C 3.618807 3.893448 3.795324 2.429047 2.714606 12 H 4.444210 4.563072 4.526570 3.408294 3.756097 13 H 4.045875 4.495024 4.294044 2.638932 2.579678 14 C 2.486957 2.820047 2.797537 3.691985 3.901383 15 H 2.734841 2.829250 2.784026 4.161362 4.489224 16 H 3.463610 3.814970 3.805529 4.505823 4.590475 6 7 8 9 10 6 H 0.000000 7 C 2.632450 0.000000 8 H 2.396942 1.083985 0.000000 9 C 2.110341 3.714679 3.928270 0.000000 10 H 2.767394 3.979688 4.428293 1.080408 0.000000 11 C 2.822595 4.808815 4.824314 1.303517 2.085741 12 H 3.772851 5.742022 5.837448 2.053147 2.403072 13 H 2.875988 4.987436 4.774740 2.080635 3.048289 14 C 3.934213 1.354832 2.150188 4.870236 4.941728 15 H 4.531340 2.141755 3.117156 5.093265 4.950565 16 H 4.617819 2.104879 2.487023 5.796694 5.945478 11 12 13 14 15 11 C 0.000000 12 H 1.065860 0.000000 13 H 1.076866 1.841954 0.000000 14 C 6.040319 6.917696 6.295428 0.000000 15 H 6.337628 7.110748 6.747795 1.080232 0.000000 16 H 6.911114 7.835155 7.058748 1.067698 1.831701 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575301 0.461842 -0.024426 2 1 0 0.564276 1.162018 0.802567 3 1 0 0.534189 0.988795 -0.968627 4 6 0 -0.600606 -0.469679 0.080868 5 1 0 -0.574979 -1.173923 -0.746111 6 1 0 -0.568933 -0.994742 1.024654 7 6 0 1.801585 -0.410979 0.039946 8 1 0 1.624997 -1.470642 0.184702 9 6 0 -1.820411 0.412968 0.072973 10 1 0 -1.703462 1.444044 0.373781 11 6 0 -2.995614 -0.117262 -0.119150 12 1 0 -3.868779 0.489404 -0.044334 13 1 0 -3.115724 -1.172080 -0.299624 14 6 0 3.039475 0.128881 -0.068457 15 1 0 3.205739 1.186720 -0.210705 16 1 0 3.904297 -0.494225 -0.006821 --------------------------------------------------------------------- Rotational constants (GHZ): 19.5378498 1.3773293 1.3128288 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8542233551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007657 0.000249 -0.000096 Ang= 0.88 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.006039 0.000471 0.000622 Ang= 0.70 deg. Keep R1 ints in memory in canonical form, NReq=4722297. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671349816 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003742974 -0.014148182 0.025295659 2 1 -0.002226083 0.002439790 -0.000127974 3 1 -0.002757740 0.000265646 -0.003129654 4 6 -0.004364326 0.012986598 -0.025962685 5 1 0.004523229 -0.001243646 -0.005008269 6 1 0.000824159 -0.003338035 0.004632380 7 6 -0.068158213 0.001051851 0.003935109 8 1 -0.010854215 0.000956009 -0.000523328 9 6 0.016881466 -0.012781254 0.007757441 10 1 0.001721460 0.004647472 0.005681927 11 6 0.011661956 0.006874400 -0.013206985 12 1 0.008684059 0.004198918 -0.002853052 13 1 -0.000346318 0.004731067 -0.002071732 14 6 0.047003165 -0.003980734 0.000280652 15 1 0.005583105 -0.001326671 0.001586654 16 1 -0.004432730 -0.001333228 0.003713855 ------------------------------------------------------------------- Cartesian Forces: Max 0.068158213 RMS 0.014399531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045613240 RMS 0.012726950 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.11551435 RMS(Int)= 0.03080051 Iteration 2 RMS(Cart)= 0.03236454 RMS(Int)= 0.00176467 Iteration 3 RMS(Cart)= 0.00206181 RMS(Int)= 0.00000466 Iteration 4 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 2 3 4 6 5 ITU= 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96044. Iteration 1 RMS(Cart)= 0.09878854 RMS(Int)= 0.01823802 Iteration 2 RMS(Cart)= 0.02894753 RMS(Int)= 0.00778947 Iteration 3 RMS(Cart)= 0.00095521 RMS(Int)= 0.00775777 Iteration 4 RMS(Cart)= 0.00000819 RMS(Int)= 0.00775776 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00775776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04762 0.00167 0.00454 0.00000 0.00471 2.05233 R2 2.04588 0.00200 0.00609 0.00000 0.00503 2.05091 R3 2.90868 0.00295 0.00882 0.00000 -0.05798 2.85069 R4 2.88221 -0.00267 -0.00922 0.00000 -0.04445 2.83777 R5 2.04509 0.00146 0.00623 0.00000 0.01435 2.05944 R6 2.04955 0.00202 0.00328 0.00000 -0.00447 2.04508 R7 2.87355 0.00089 -0.00126 0.00000 -0.02950 2.84405 R8 2.03627 -0.00132 -0.00244 0.00000 0.00972 2.04599 R9 2.50971 -0.01663 -0.02478 0.00000 0.02577 2.53548 R10 2.03374 0.00018 0.00028 0.00000 0.00821 2.04196 R11 2.49707 -0.00537 -0.00927 0.00000 -0.04304 2.45402 R12 2.02520 0.00161 0.00335 0.00000 -0.00767 2.01754 R13 2.03041 0.00043 0.00123 0.00000 0.00579 2.03621 R14 2.03311 -0.00080 -0.00157 0.00000 0.00666 2.03977 R15 2.02686 0.00052 0.00160 0.00000 -0.00760 2.01926 A1 1.87345 0.00038 -0.00294 0.00000 0.05313 1.92658 A2 1.90205 -0.00035 -0.00031 0.00000 0.01426 1.91631 A3 1.91253 -0.00075 -0.00217 0.00000 0.01415 1.92669 A4 1.89884 0.00028 0.00312 0.00000 0.01433 1.91317 A5 1.92385 -0.00183 -0.01218 0.00000 -0.00682 1.91703 A6 1.95132 0.00221 0.01384 0.00000 -0.08829 1.86303 A7 1.89838 0.00173 0.00472 0.00000 0.01249 1.91087 A8 1.90466 -0.00188 -0.00362 0.00000 0.00978 1.91444 A9 1.95250 0.00068 0.01269 0.00000 -0.09528 1.85722 A10 1.87785 -0.00020 -0.00698 0.00000 0.04272 1.92057 A11 1.92807 -0.00264 -0.01821 0.00000 0.03082 1.95889 A12 1.90078 0.00225 0.01060 0.00000 -0.00014 1.90063 A13 2.02062 0.00089 0.00473 0.00000 0.00968 2.03031 A14 2.16672 0.00140 0.01049 0.00000 -0.05111 2.11561 A15 2.09562 -0.00227 -0.01500 0.00000 0.04120 2.13682 A16 2.00920 0.00083 0.01431 0.00000 0.03480 2.04401 A17 2.15603 0.00469 0.02132 0.00000 -0.07749 2.07853 A18 2.08945 -0.00367 -0.00825 0.00000 -0.00142 2.08803 A19 2.11603 0.00217 0.00955 0.00000 -0.03680 2.07924 A20 2.11986 0.00118 0.00936 0.00000 -0.00939 2.11047 A21 2.02031 -0.00014 0.00701 0.00000 0.03394 2.05425 A22 2.13150 -0.00084 -0.00254 0.00000 0.00863 2.14013 A23 2.12543 -0.00016 0.00025 0.00000 -0.02763 2.09781 A24 2.02601 0.00102 0.00251 0.00000 0.01882 2.04484 D1 -3.13785 -0.00036 -0.00228 0.00000 0.00429 -3.13356 D2 -1.09383 -0.00068 -0.01001 0.00000 0.06938 -1.02445 D3 1.01072 0.00132 0.00912 0.00000 0.01813 1.02885 D4 1.10777 -0.00078 -0.00034 0.00000 -0.07733 1.03045 D5 -3.13140 -0.00109 -0.00807 0.00000 -0.01224 3.13955 D6 -1.02684 0.00090 0.01106 0.00000 -0.06349 -1.09033 D7 -1.02106 -0.00011 0.00381 0.00000 -0.02388 -1.04493 D8 1.02296 -0.00042 -0.00392 0.00000 0.04121 1.06417 D9 3.12752 0.00157 0.01521 0.00000 -0.01004 3.11748 D10 2.09058 0.00008 0.01214 0.00000 -0.04655 2.04404 D11 -1.07357 0.00079 0.03417 0.00000 0.00746 -1.06611 D12 -2.13453 -0.00100 0.00012 0.00000 0.02379 -2.11074 D13 0.98450 -0.00029 0.02215 0.00000 0.07780 1.06230 D14 -0.02013 -0.00042 0.00488 0.00000 -0.01774 -0.03787 D15 3.09890 0.00029 0.02691 0.00000 0.03627 3.13517 D16 -0.17253 -0.00393 0.00481 0.00000 -0.21914 -0.39168 D17 2.71331 0.00361 0.25093 0.00000 0.43778 -3.13210 D18 -2.29008 -0.00477 0.00300 0.00000 -0.19146 -2.48154 D19 0.59576 0.00277 0.24912 0.00000 0.46546 1.06122 D20 1.93428 -0.00434 0.01581 0.00000 -0.26353 1.67075 D21 -1.46306 0.00320 0.26193 0.00000 0.39339 -1.06967 D22 -0.00270 0.00029 0.00216 0.00000 -0.00339 -0.00609 D23 3.16327 -0.00112 -0.02116 0.00000 -0.05939 3.10387 D24 -3.16776 0.00107 0.02507 0.00000 0.05348 -3.11429 D25 -0.00180 -0.00034 0.00176 0.00000 -0.00253 -0.00433 D26 3.41408 -0.01281 -0.26850 0.00000 -0.62358 2.79050 D27 0.01448 0.00226 -0.01929 0.00000 -0.06156 -0.04708 D28 0.00560 -0.00424 -0.01166 0.00000 0.05471 0.06031 D29 -3.39400 0.01083 0.23755 0.00000 0.61673 -2.77727 Item Value Threshold Converged? Maximum Force 0.045613 0.000450 NO RMS Force 0.012727 0.000300 NO Maximum Displacement 0.452760 0.001800 NO RMS Displacement 0.122967 0.001200 NO Predicted change in Energy=-1.471653D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723924 2.304753 1.242660 2 1 0 -3.056593 1.803418 0.338508 3 1 0 -3.084514 3.328213 1.261935 4 6 0 -1.216740 2.297529 1.305805 5 1 0 -0.888764 2.794408 2.218617 6 1 0 -0.855973 1.277366 1.288729 7 6 0 -3.211371 1.569729 2.458055 8 1 0 -2.449576 1.155508 3.106370 9 6 0 -0.735902 3.005393 0.067754 10 1 0 -1.414794 3.044899 -0.771976 11 6 0 0.541102 3.130121 -0.132492 12 1 0 0.895622 3.325746 -1.120363 13 1 0 1.252859 2.773485 0.593628 14 6 0 -4.522345 1.410410 2.695069 15 1 0 -5.284181 1.800960 2.037663 16 1 0 -4.850901 0.854932 3.546706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086047 0.000000 3 H 1.085296 1.782834 0.000000 4 C 1.508523 2.136555 2.133732 0.000000 5 H 2.135431 3.035845 2.453876 1.089809 0.000000 6 H 2.132343 2.454054 3.028711 1.082210 1.779658 7 C 1.501682 2.138001 2.130508 2.415765 2.636602 8 H 2.206682 2.906771 2.919886 2.462951 2.431097 9 C 2.413199 2.627481 2.654479 1.505008 2.166586 10 H 2.514039 2.338793 2.646701 2.216971 3.046818 11 C 3.637674 3.863340 3.889571 2.419074 2.772172 12 H 4.441555 4.479485 4.638624 3.377217 3.822976 13 H 4.056569 4.424646 4.423478 2.613934 2.688415 14 C 2.478641 2.802903 2.792705 3.693786 3.917316 15 H 2.727774 2.801657 2.787972 4.162483 4.509919 16 H 3.454655 3.796275 3.802292 4.506645 4.606942 6 7 8 9 10 6 H 0.000000 7 C 2.645883 0.000000 8 H 2.420379 1.082692 0.000000 9 C 2.119263 3.728621 3.948663 0.000000 10 H 2.771815 3.979562 4.436455 1.080556 0.000000 11 C 2.721101 4.819420 4.830474 1.298613 2.059547 12 H 3.614923 5.723291 5.810813 2.043555 2.353353 13 H 2.677445 4.985425 4.758124 2.070144 3.009138 14 C 3.929093 1.341719 2.128500 4.876874 4.934452 15 H 4.521513 2.127613 3.097374 5.100788 4.941013 16 H 4.608292 2.093837 2.459797 5.801793 5.937491 11 12 13 14 15 11 C 0.000000 12 H 1.067634 0.000000 13 H 1.077515 1.835858 0.000000 14 C 6.049050 6.897854 6.294998 0.000000 15 H 6.356899 7.105495 6.764904 1.079400 0.000000 16 H 6.912791 7.804421 7.046801 1.068547 1.833007 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585796 0.462858 -0.044184 2 1 0 0.552535 1.135612 0.807751 3 1 0 0.587973 1.026873 -0.971411 4 6 0 -0.608362 -0.458420 -0.014594 5 1 0 -0.565639 -1.136396 -0.866770 6 1 0 -0.610555 -1.022955 0.908701 7 6 0 1.806574 -0.408911 0.024882 8 1 0 1.631853 -1.473440 0.116928 9 6 0 -1.827084 0.423939 -0.049333 10 1 0 -1.705273 1.445203 0.282003 11 6 0 -3.004180 -0.123880 -0.022221 12 1 0 -3.844221 0.463809 0.275764 13 1 0 -3.116204 -1.195551 -0.019010 14 6 0 3.039897 0.119206 0.010123 15 1 0 3.217074 1.181863 -0.056755 16 1 0 3.896616 -0.513773 0.094759 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9045962 1.3740339 1.3081942 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9874749484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002177 0.000671 0.000417 Ang= 0.27 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005287 0.000504 0.000515 Ang= -0.61 deg. Keep R1 ints in memory in canonical form, NReq=4722255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665836707 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002494324 -0.009409464 0.021567758 2 1 -0.001397120 0.003163255 0.000847255 3 1 -0.000933269 -0.001330915 -0.004095450 4 6 -0.007583887 0.022026475 -0.013478106 5 1 0.001802399 -0.002859753 -0.004509751 6 1 0.001173755 -0.000910872 0.002764787 7 6 -0.052889971 -0.006008375 0.002100538 8 1 -0.008663740 0.001315749 -0.000398994 9 6 0.007643546 -0.029543686 -0.001427400 10 1 -0.001772820 0.013199889 0.007394535 11 6 0.021078472 -0.007979902 -0.018444045 12 1 0.009320332 0.011123622 -0.000841972 13 1 0.001785420 0.011375779 0.000609402 14 6 0.033246930 -0.003250057 0.002388405 15 1 0.004294242 -0.000334268 0.002165791 16 1 -0.004609963 -0.000577475 0.003357249 ------------------------------------------------------------------- Cartesian Forces: Max 0.052889971 RMS 0.012754334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035923180 RMS 0.012156028 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 6 8 5 ITU= 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97210. Iteration 1 RMS(Cart)= 0.12625074 RMS(Int)= 0.02642755 Iteration 2 RMS(Cart)= 0.02585544 RMS(Int)= 0.00124010 Iteration 3 RMS(Cart)= 0.00141122 RMS(Int)= 0.00015740 Iteration 4 RMS(Cart)= 0.00000219 RMS(Int)= 0.00015739 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05233 -0.00174 0.00002 0.00000 0.00002 2.05235 R2 2.05091 -0.00102 0.00127 0.00000 0.00127 2.05218 R3 2.85069 0.03217 0.06530 0.00000 0.06530 2.91599 R4 2.83777 0.02141 0.03387 0.00000 0.03387 2.87164 R5 2.05944 -0.00454 -0.00765 0.00000 -0.00765 2.05179 R6 2.04508 0.00121 0.00766 0.00000 0.00766 2.05274 R7 2.84405 0.02176 0.02740 0.00000 0.02740 2.87145 R8 2.04599 -0.00684 -0.01192 0.00000 -0.01192 2.03407 R9 2.53548 -0.03028 -0.05013 0.00000 -0.05013 2.48535 R10 2.04196 -0.00415 -0.00770 0.00000 -0.00770 2.03425 R11 2.45402 0.03592 0.03246 0.00000 0.03246 2.48649 R12 2.01754 0.00591 0.01084 0.00000 0.01084 2.02838 R13 2.03621 -0.00218 -0.00439 0.00000 -0.00439 2.03182 R14 2.03977 -0.00447 -0.00807 0.00000 -0.00807 2.03171 R15 2.01926 0.00439 0.00901 0.00000 0.00901 2.02827 A1 1.92658 0.00212 -0.05462 0.00000 -0.05459 1.87199 A2 1.91631 -0.00757 -0.01417 0.00000 -0.01415 1.90216 A3 1.92669 -0.00977 -0.01596 0.00000 -0.01594 1.91075 A4 1.91317 -0.00813 -0.01078 0.00000 -0.01074 1.90244 A5 1.91703 -0.00800 -0.00570 0.00000 -0.00567 1.91136 A6 1.86303 0.03209 0.09984 0.00000 0.09987 1.96290 A7 1.91087 -0.00809 -0.00736 0.00000 -0.00738 1.90349 A8 1.91444 -0.00858 -0.01318 0.00000 -0.01311 1.90133 A9 1.85722 0.03510 0.10546 0.00000 0.10549 1.96271 A10 1.92057 0.00324 -0.04859 0.00000 -0.04857 1.87200 A11 1.95889 -0.01238 -0.04839 0.00000 -0.04837 1.91052 A12 1.90063 -0.00860 0.01087 0.00000 0.01093 1.91156 A13 2.03031 -0.00248 -0.00463 0.00000 -0.00463 2.02568 A14 2.11561 0.01611 0.06030 0.00000 0.06031 2.17591 A15 2.13682 -0.01360 -0.05524 0.00000 -0.05523 2.08159 A16 2.04401 -0.01156 -0.01935 0.00000 -0.01869 2.02531 A17 2.07853 0.02711 0.09691 0.00000 0.09757 2.17610 A18 2.08803 -0.00978 -0.00697 0.00000 -0.00632 2.08172 A19 2.07924 0.01042 0.04543 0.00000 0.04578 2.12502 A20 2.11047 0.00233 0.01859 0.00000 0.01895 2.12942 A21 2.05425 -0.00718 -0.02590 0.00000 -0.02554 2.02871 A22 2.14013 -0.00449 -0.01096 0.00000 -0.01095 2.12918 A23 2.09781 0.00572 0.02711 0.00000 0.02711 2.12492 A24 2.04484 -0.00119 -0.01576 0.00000 -0.01575 2.02909 D1 -3.13356 -0.00075 -0.00648 0.00000 -0.00649 -3.14005 D2 -1.02445 -0.00721 -0.07758 0.00000 -0.07758 -1.10203 D3 1.02885 -0.00224 -0.00839 0.00000 -0.00839 1.02046 D4 1.03045 0.00664 0.07482 0.00000 0.07482 1.10526 D5 3.13955 0.00019 0.00372 0.00000 0.00372 -3.13991 D6 -1.09033 0.00515 0.07291 0.00000 0.07291 -1.01742 D7 -1.04493 0.00217 0.02706 0.00000 0.02706 -1.01787 D8 1.06417 -0.00429 -0.04404 0.00000 -0.04403 1.02014 D9 3.11748 0.00067 0.02515 0.00000 0.02516 -3.14055 D10 2.04404 0.00490 0.05754 0.00000 0.05754 2.10157 D11 -1.06611 0.00402 0.02733 0.00000 0.02734 -1.03877 D12 -2.11074 -0.00417 -0.02301 0.00000 -0.02301 -2.13375 D13 1.06230 -0.00505 -0.05321 0.00000 -0.05320 1.00910 D14 -0.03787 0.00032 0.02218 0.00000 0.02217 -0.01570 D15 3.13517 -0.00056 -0.00802 0.00000 -0.00802 3.12715 D16 -0.39168 0.00615 0.21790 0.00000 0.21794 -0.17373 D17 -3.13210 -0.00655 -0.17159 0.00000 -0.17156 2.97953 D18 -2.48154 0.00070 0.18915 0.00000 0.18914 -2.29240 D19 1.06122 -0.01201 -0.20033 0.00000 -0.20036 0.86086 D20 1.67075 0.01076 0.27218 0.00000 0.27217 1.94293 D21 -1.06967 -0.00194 -0.11731 0.00000 -0.11733 -1.18700 D22 -0.00609 -0.00011 0.00548 0.00000 0.00549 -0.00060 D23 3.10387 0.00180 0.03632 0.00000 0.03633 3.14020 D24 -3.11429 -0.00129 -0.02661 0.00000 -0.02661 -3.14090 D25 -0.00433 0.00061 0.00423 0.00000 0.00423 -0.00010 D26 2.79050 0.01630 0.33442 0.00000 0.33441 3.12491 D27 -0.04708 -0.00352 0.04032 0.00000 0.04031 -0.00677 D28 0.06031 0.00339 -0.06499 0.00000 -0.06498 -0.00467 D29 -2.77727 -0.01644 -0.35909 0.00000 -0.35908 -3.13635 Item Value Threshold Converged? Maximum Force 0.035923 0.000450 NO RMS Force 0.012156 0.000300 NO Maximum Displacement 0.552043 0.001800 NO RMS Displacement 0.137813 0.001200 NO Predicted change in Energy=-1.059517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745036 2.217261 1.254742 2 1 0 -3.115597 1.709804 0.368916 3 1 0 -3.091991 3.245161 1.206016 4 6 0 -1.202180 2.206113 1.231202 5 1 0 -0.830360 2.711812 2.117147 6 1 0 -0.856298 1.177465 1.278250 7 6 0 -3.311704 1.548583 2.496096 8 1 0 -2.591289 1.143680 3.185776 9 6 0 -0.635797 2.876084 -0.009463 10 1 0 -1.345805 3.118848 -0.781321 11 6 0 0.636436 3.156406 -0.194260 12 1 0 0.987806 3.617874 -1.097430 13 1 0 1.383320 2.928910 0.544959 14 6 0 -4.593908 1.438336 2.767254 15 1 0 -5.350663 1.826065 2.109304 16 1 0 -4.942927 0.954468 3.659479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086055 0.000000 3 H 1.085969 1.748889 0.000000 4 C 1.543076 2.156623 2.156766 0.000000 5 H 2.157384 3.046742 2.495915 1.085762 0.000000 6 H 2.156169 2.492932 3.046130 1.086262 1.748898 7 C 1.519606 2.142276 2.142652 2.546055 2.766545 8 H 2.214747 2.920632 2.930251 2.622737 2.588798 9 C 2.545811 2.766367 2.765229 1.519507 2.141801 10 H 2.629879 2.537837 2.648515 2.214490 2.971949 11 C 3.796835 4.060490 3.983693 2.513067 2.773402 12 H 4.629097 4.756976 4.699949 3.494515 3.802655 13 H 4.248949 4.664490 4.534911 2.770952 2.723837 14 C 2.512517 2.830393 2.820964 3.801678 4.026000 15 H 2.769945 2.835133 2.816267 4.257394 4.606272 16 H 3.494013 3.838941 3.833108 4.632098 4.730777 6 7 8 9 10 6 H 0.000000 7 C 2.765845 0.000000 8 H 2.578758 1.076384 0.000000 9 C 2.142926 3.898790 4.127314 0.000000 10 H 2.872354 4.131823 4.603301 1.076481 0.000000 11 C 2.883184 5.040925 5.088607 1.315791 2.067687 12 H 3.873005 5.973373 6.105523 2.090457 2.407216 13 H 2.936182 5.268348 5.094947 2.094519 3.040266 14 C 4.031739 1.315191 2.066995 5.044197 5.095752 15 H 4.616346 2.093790 3.039504 5.274625 5.105476 16 H 4.735031 2.089813 2.406324 5.975375 6.111018 11 12 13 14 15 11 C 0.000000 12 H 1.073373 0.000000 13 H 1.075191 1.824430 0.000000 14 C 6.251306 7.130336 6.548868 0.000000 15 H 6.551455 7.325974 7.000712 1.075132 0.000000 16 H 7.129455 8.055775 7.322572 1.073316 1.824547 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633245 0.438142 0.000520 2 1 0 0.633897 1.121197 0.844884 3 1 0 0.599824 1.041414 -0.901852 4 6 0 -0.634456 -0.439234 0.065552 5 1 0 -0.635576 -1.123732 -0.777267 6 1 0 -0.600794 -1.040923 0.969323 7 6 0 1.910494 -0.385060 0.013720 8 1 0 1.784810 -1.451990 0.080553 9 6 0 -1.911494 0.384088 0.050879 10 1 0 -1.789606 1.447428 0.166045 11 6 0 -3.122335 -0.114534 -0.077759 12 1 0 -3.994795 0.510624 -0.066835 13 1 0 -3.295082 -1.169743 -0.190580 14 6 0 3.124627 0.116665 -0.048594 15 1 0 3.300816 1.175141 -0.115644 16 1 0 3.996022 -0.509817 -0.034534 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9591048 1.2733623 1.2199647 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0909020904 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 0.000016 0.000010 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002068 -0.000653 -0.000407 Ang= -0.25 deg. Keep R1 ints in memory in canonical form, NReq=4721926. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685591136 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100107 0.000618669 -0.000192988 2 1 0.000094328 -0.000083179 0.000037683 3 1 0.000103279 -0.000097298 -0.000023933 4 6 0.000150739 0.000713555 0.000588004 5 1 0.000142924 -0.000347131 -0.000020885 6 1 -0.000296176 -0.000176095 -0.000442605 7 6 0.001181292 -0.000134477 -0.000063632 8 1 0.000159658 -0.000036842 0.000000036 9 6 -0.000458206 -0.000571291 -0.000192921 10 1 -0.000091940 -0.000329254 -0.000115673 11 6 0.000440762 -0.000210420 -0.000009468 12 1 -0.000130885 0.000211999 0.000170930 13 1 -0.000084725 0.000384147 0.000181708 14 6 -0.001062575 -0.000033402 0.000106189 15 1 -0.000080842 0.000055790 0.000013674 16 1 0.000032474 0.000035229 -0.000036119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181292 RMS 0.000342247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001095515 RMS 0.000229841 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 7 5 9 ITU= 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00237 0.00237 0.01249 0.01931 Eigenvalues --- 0.02681 0.02682 0.03782 0.03957 0.04114 Eigenvalues --- 0.05199 0.05323 0.07794 0.09183 0.09501 Eigenvalues --- 0.12760 0.13616 0.15325 0.15997 0.16001 Eigenvalues --- 0.16019 0.16054 0.16583 0.21503 0.21983 Eigenvalues --- 0.22123 0.26349 0.28427 0.28558 0.35953 Eigenvalues --- 0.36808 0.37220 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37232 0.37283 0.42580 Eigenvalues --- 0.53338 3.35586 RFO could not converge Lambda in 999 iterations. Quartic linear search produced a step of -0.01030. Iteration 1 RMS(Cart)= 0.00003741 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05235 -0.00002 0.00000 0.00000 0.00000 2.05235 R2 2.05218 -0.00012 0.00000 0.00000 0.00000 2.05218 R3 2.91599 -0.00033 0.00002 0.00000 0.00002 2.91601 R4 2.87164 -0.00002 0.00001 0.00000 0.00001 2.87165 R5 2.05179 -0.00013 0.00000 0.00000 0.00000 2.05179 R6 2.05274 0.00005 0.00000 0.00000 0.00000 2.05274 R7 2.87145 -0.00038 0.00001 0.00000 0.00001 2.87146 R8 2.03407 0.00012 0.00000 0.00000 0.00000 2.03407 R9 2.48535 0.00110 -0.00001 0.00000 -0.00001 2.48534 R10 2.03425 0.00007 0.00000 0.00000 0.00000 2.03425 R11 2.48649 0.00025 0.00001 0.00000 0.00001 2.48650 R12 2.02838 -0.00010 0.00000 0.00000 0.00000 2.02838 R13 2.03182 -0.00002 0.00000 0.00000 0.00000 2.03182 R14 2.03171 0.00007 0.00000 0.00000 0.00000 2.03170 R15 2.02827 -0.00006 0.00000 0.00000 0.00000 2.02828 A1 1.87199 0.00000 -0.00002 0.00000 -0.00002 1.87197 A2 1.90216 0.00007 0.00000 0.00000 0.00000 1.90215 A3 1.91075 0.00007 0.00000 0.00000 0.00000 1.91075 A4 1.90244 0.00001 0.00000 0.00000 0.00000 1.90243 A5 1.91136 0.00018 0.00000 0.00000 0.00000 1.91136 A6 1.96290 -0.00032 0.00003 0.00000 0.00003 1.96293 A7 1.90349 -0.00001 0.00000 0.00000 0.00000 1.90349 A8 1.90133 0.00013 0.00000 0.00000 0.00000 1.90133 A9 1.96271 -0.00031 0.00003 0.00000 0.00003 1.96274 A10 1.87200 0.00002 -0.00001 0.00000 -0.00001 1.87199 A11 1.91052 0.00027 -0.00001 0.00000 -0.00001 1.91051 A12 1.91156 -0.00008 0.00000 0.00000 0.00000 1.91156 A13 2.02568 -0.00002 0.00000 0.00000 0.00000 2.02568 A14 2.17591 -0.00018 0.00002 0.00000 0.00002 2.17593 A15 2.08159 0.00020 -0.00002 0.00000 -0.00002 2.08157 A16 2.02531 -0.00004 -0.00001 0.00000 -0.00001 2.02530 A17 2.17610 -0.00019 0.00002 0.00000 0.00002 2.17612 A18 2.08172 0.00023 -0.00001 0.00000 -0.00001 2.08171 A19 2.12502 -0.00007 0.00001 0.00000 0.00001 2.12503 A20 2.12942 0.00002 0.00000 0.00000 0.00000 2.12942 A21 2.02871 0.00006 -0.00001 0.00000 -0.00001 2.02870 A22 2.12918 0.00007 0.00000 0.00000 0.00000 2.12917 A23 2.12492 -0.00005 0.00001 0.00000 0.00001 2.12493 A24 2.02909 -0.00002 0.00000 0.00000 0.00000 2.02908 D1 -3.14005 0.00004 0.00000 0.00000 0.00000 -3.14005 D2 -1.10203 0.00014 -0.00002 0.00000 -0.00002 -1.10205 D3 1.02046 -0.00008 0.00000 0.00000 0.00000 1.02046 D4 1.10526 -0.00001 0.00002 0.00000 0.00002 1.10528 D5 -3.13991 0.00009 0.00000 0.00000 0.00000 -3.13991 D6 -1.01742 -0.00013 0.00002 0.00000 0.00002 -1.01740 D7 -1.01787 -0.00003 0.00001 0.00000 0.00001 -1.01787 D8 1.02014 0.00007 -0.00001 0.00000 -0.00001 1.02013 D9 -3.14055 -0.00015 0.00001 0.00000 0.00001 -3.14055 D10 2.10157 -0.00011 0.00002 0.00000 0.00002 2.10159 D11 -1.03877 -0.00013 0.00001 0.00000 0.00001 -1.03876 D12 -2.13375 0.00004 -0.00001 0.00000 -0.00001 -2.13375 D13 1.00910 0.00002 -0.00002 0.00000 -0.00002 1.00908 D14 -0.01570 -0.00004 0.00001 0.00000 0.00001 -0.01569 D15 3.12715 -0.00006 0.00000 0.00000 0.00000 3.12715 D16 -0.17373 -0.00028 0.00006 0.00000 0.00006 -0.17367 D17 2.97953 -0.00045 -0.00005 0.00000 -0.00005 2.97948 D18 -2.29240 -0.00025 0.00006 0.00000 0.00006 -2.29234 D19 0.86086 -0.00041 -0.00006 0.00000 -0.00006 0.86080 D20 1.94293 -0.00038 0.00008 0.00000 0.00008 1.94301 D21 -1.18700 -0.00055 -0.00003 0.00000 -0.00003 -1.18703 D22 -0.00060 -0.00004 0.00000 0.00000 0.00000 -0.00060 D23 3.14020 0.00002 0.00001 0.00000 0.00001 3.14021 D24 -3.14090 -0.00006 -0.00001 0.00000 -0.00001 -3.14091 D25 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D26 3.12491 0.00032 0.00010 0.00000 0.00010 3.12500 D27 -0.00677 -0.00029 0.00001 0.00000 0.00001 -0.00676 D28 -0.00467 0.00016 -0.00002 0.00000 -0.00002 -0.00469 D29 -3.13635 -0.00046 -0.00011 0.00000 -0.00011 -3.13646 Item Value Threshold Converged? Maximum Force 0.001096 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.000146 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-1.582140D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745042 2.217237 1.254745 2 1 0 -3.115613 1.709779 0.368924 3 1 0 -3.091993 3.245137 1.206000 4 6 0 -1.202175 2.206088 1.231178 5 1 0 -0.830342 2.711789 2.117115 6 1 0 -0.856296 1.177438 1.278244 7 6 0 -3.311731 1.548578 2.496106 8 1 0 -2.591327 1.143679 3.185797 9 6 0 -0.635769 2.876048 -0.009488 10 1 0 -1.345783 3.118870 -0.781320 11 6 0 0.636461 3.156412 -0.194277 12 1 0 0.987824 3.617951 -1.097415 13 1 0 1.383347 2.928952 0.544951 14 6 0 -4.593926 1.438344 2.767274 15 1 0 -5.350679 1.826072 2.109324 16 1 0 -4.942949 0.954497 3.659510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086055 0.000000 3 H 1.085969 1.748879 0.000000 4 C 1.543086 2.156629 2.156772 0.000000 5 H 2.157391 3.046746 2.495927 1.085761 0.000000 6 H 2.156175 2.492942 3.046135 1.086263 1.748888 7 C 1.519612 2.142277 2.142655 2.546093 2.766583 8 H 2.214750 2.920636 2.930254 2.622783 2.588845 9 C 2.545849 2.766407 2.765262 1.519511 2.141793 10 H 2.629910 2.537892 2.648515 2.214484 2.971922 11 C 3.796877 4.060543 3.983719 2.513090 2.773398 12 H 4.629140 4.757044 4.699959 3.494538 3.802639 13 H 4.248993 4.664549 4.534934 2.770987 2.723836 14 C 2.512527 2.830400 2.820972 3.801709 4.026031 15 H 2.769958 2.835143 2.816275 4.257422 4.606300 16 H 3.494024 3.838953 3.833117 4.632134 4.730813 6 7 8 9 10 6 H 0.000000 7 C 2.765880 0.000000 8 H 2.578804 1.076382 0.000000 9 C 2.142932 3.898839 4.127367 0.000000 10 H 2.872379 4.131862 4.603344 1.076479 0.000000 11 C 2.883224 5.040983 5.088675 1.315797 2.067685 12 H 3.873066 5.973430 6.105592 2.090469 2.407223 13 H 2.936243 5.268415 5.095028 2.094524 3.040266 14 C 4.031769 1.315184 2.066976 5.044245 5.095794 15 H 4.616373 2.093780 3.039486 5.274675 5.105521 16 H 4.735067 2.089812 2.406308 5.975425 6.111062 11 12 13 14 15 11 C 0.000000 12 H 1.073374 0.000000 13 H 1.075191 1.824424 0.000000 14 C 6.251359 7.130388 6.548926 0.000000 15 H 6.551507 7.326024 7.000766 1.075131 0.000000 16 H 7.129511 8.055830 7.322635 1.073318 1.824545 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633257 0.438135 0.000533 2 1 0 0.633919 1.121192 0.844895 3 1 0 0.599828 1.041419 -0.901831 4 6 0 -0.634465 -0.439227 0.065574 5 1 0 -0.635598 -1.123726 -0.777241 6 1 0 -0.600793 -1.040927 0.969339 7 6 0 1.910523 -0.385053 0.013717 8 1 0 1.784851 -1.451983 0.080540 9 6 0 -1.911519 0.384078 0.050908 10 1 0 -1.789629 1.447423 0.166010 11 6 0 -3.122365 -0.114532 -0.077774 12 1 0 -3.994824 0.510633 -0.066931 13 1 0 -3.295120 -1.169736 -0.190632 14 6 0 3.124649 0.116663 -0.048611 15 1 0 3.300839 1.175138 -0.115660 16 1 0 3.996048 -0.509817 -0.034571 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9593204 1.2733366 1.2199425 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0898901714 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4721926. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685591138 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100409 0.000621338 -0.000199274 2 1 0.000094720 -0.000084200 0.000037538 3 1 0.000103603 -0.000096850 -0.000022749 4 6 0.000153198 0.000707362 0.000592973 5 1 0.000142384 -0.000346308 -0.000019563 6 1 -0.000296652 -0.000175889 -0.000443482 7 6 0.001197391 -0.000133489 -0.000064200 8 1 0.000162237 -0.000037363 0.000000241 9 6 -0.000460543 -0.000561678 -0.000191946 10 1 -0.000091889 -0.000332823 -0.000118876 11 6 0.000435174 -0.000208594 -0.000004211 12 1 -0.000132873 0.000208771 0.000170372 13 1 -0.000084360 0.000380788 0.000181363 14 6 -0.001073579 -0.000032267 0.000105882 15 1 -0.000082186 0.000055914 0.000013038 16 1 0.000033784 0.000035288 -0.000037106 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197391 RMS 0.000343802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001105766 RMS 0.000231204 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 7 5 10 DE= -1.57D-09 DEPred=-1.58D-09 R= 9.92D-01 Trust test= 9.92D-01 RLast= 2.24D-04 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00000 0.00237 0.00238 0.01249 0.01985 Eigenvalues --- 0.02681 0.02682 0.03706 0.03956 0.04072 Eigenvalues --- 0.05210 0.05326 0.07827 0.09181 0.09511 Eigenvalues --- 0.12760 0.13629 0.15248 0.15996 0.16001 Eigenvalues --- 0.16003 0.16057 0.16558 0.21488 0.21983 Eigenvalues --- 0.22076 0.26400 0.28440 0.28546 0.36016 Eigenvalues --- 0.36795 0.37220 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37233 0.37285 0.42865 Eigenvalues --- 0.53457 3.84969 Eigenvalue 1 is 6.76D-07 Eigenvector: D18 D16 D20 D19 D17 1 -0.46473 -0.45120 -0.44501 -0.35008 -0.33655 D21 D26 D29 D12 D27 1 -0.33036 -0.12670 0.06792 -0.05560 -0.05010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-6.25733708D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00000 0.00000 Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.958 Iteration 1 RMS(Cart)= 0.13339566 RMS(Int)= 0.80226880 Iteration 2 RMS(Cart)= 0.04649972 RMS(Int)= 0.78827363 Iteration 3 RMS(Cart)= 0.01594145 RMS(Int)= 0.77706688 Iteration 4 RMS(Cart)= 0.01628910 RMS(Int)= 0.76562746 Iteration 5 RMS(Cart)= 0.01715799 RMS(Int)= 0.75404449 Iteration 6 RMS(Cart)= 0.01814510 RMS(Int)= 0.74241494 Iteration 7 RMS(Cart)= 0.01908828 RMS(Int)= 0.73086244 Iteration 8 RMS(Cart)= 0.01987514 RMS(Int)= 0.71953556 Iteration 9 RMS(Cart)= 0.02037958 RMS(Int)= 0.70860078 Iteration 10 RMS(Cart)= 0.02007721 RMS(Int)= 0.69724799 Iteration 11 RMS(Cart)= 0.02211707 RMS(Int)= 0.68514294 Iteration 12 RMS(Cart)= 0.02495478 RMS(Int)= 0.67212586 Iteration 13 RMS(Cart)= 0.02843752 RMS(Int)= 0.65802651 Iteration 14 RMS(Cart)= 0.03272502 RMS(Int)= 0.64259842 Iteration 15 RMS(Cart)= 0.04123086 RMS(Int)= 0.62501881 Iteration 16 RMS(Cart)= 0.05857210 RMS(Int)= 0.60326971 Iteration 17 RMS(Cart)= 0.07928870 RMS(Int)= 0.57501977 Iteration 18 RMS(Cart)= 0.09834859 RMS(Int)= 0.53795351 Iteration 19 RMS(Cart)= 0.11192464 RMS(Int)= 0.49084706 Iteration 20 RMS(Cart)= 0.12027334 RMS(Int)= 0.43429101 Iteration 21 RMS(Cart)= 0.12588798 RMS(Int)= 0.37115495 Iteration 22 RMS(Cart)= 0.12892057 RMS(Int)= 0.30669718 Iteration 23 RMS(Cart)= 0.13673435 RMS(Int)= 0.24278274 Iteration 24 RMS(Cart)= 0.13468300 RMS(Int)= 0.18026431 Iteration 25 RMS(Cart)= 0.14245316 RMS(Int)= 0.12201842 Iteration 26 RMS(Cart)= 0.11155183 RMS(Int)= 0.07058633 Iteration 27 RMS(Cart)= 0.08955488 RMS(Int)= 0.02832694 Iteration 28 RMS(Cart)= 0.02263159 RMS(Int)= 0.02184264 Iteration 29 RMS(Cart)= 0.00176555 RMS(Int)= 0.02183160 Iteration 30 RMS(Cart)= 0.00002076 RMS(Int)= 0.02183160 Iteration 31 RMS(Cart)= 0.00000315 RMS(Int)= 0.02183160 Iteration 32 RMS(Cart)= 0.00000010 RMS(Int)= 0.02183160 Iteration 1 RMS(Cart)= 0.16493862 RMS(Int)= 0.73989961 Iteration 2 RMS(Cart)= 0.10279095 RMS(Int)= 0.67577368 Iteration 3 RMS(Cart)= 0.09096778 RMS(Int)= 0.61280497 Iteration 4 RMS(Cart)= 0.09086752 RMS(Int)= 0.55072995 Iteration 5 RMS(Cart)= 0.08981000 RMS(Int)= 0.48965280 Iteration 6 RMS(Cart)= 0.09317919 RMS(Int)= 0.42962385 Iteration 7 RMS(Cart)= 0.09409421 RMS(Int)= 0.36999883 Iteration 8 RMS(Cart)= 0.09507354 RMS(Int)= 0.31056937 Iteration 9 RMS(Cart)= 0.09580438 RMS(Int)= 0.25124608 Iteration 10 RMS(Cart)= 0.09603368 RMS(Int)= 0.19202965 Iteration 11 RMS(Cart)= 0.09584083 RMS(Int)= 0.13301566 Iteration 12 RMS(Cart)= 0.09532524 RMS(Int)= 0.07465310 Iteration 13 RMS(Cart)= 0.09458420 RMS(Int)= 0.02265145 Iteration 14 RMS(Cart)= 0.01983959 RMS(Int)= 0.01781747 Iteration 15 RMS(Cart)= 0.00054035 RMS(Int)= 0.01781508 Iteration 16 RMS(Cart)= 0.00000847 RMS(Int)= 0.01781508 Iteration 17 RMS(Cart)= 0.00000058 RMS(Int)= 0.01781508 ITry= 2 IFail=0 DXMaxC= 4.07D+00 DCOld= 5.23D+00 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.15973875 RMS(Int)= 0.65056285 Iteration 2 RMS(Cart)= 0.09698133 RMS(Int)= 0.58667447 Iteration 3 RMS(Cart)= 0.09097076 RMS(Int)= 0.52394097 Iteration 4 RMS(Cart)= 0.08866399 RMS(Int)= 0.46228855 Iteration 5 RMS(Cart)= 0.09190487 RMS(Int)= 0.40188141 Iteration 6 RMS(Cart)= 0.09364129 RMS(Int)= 0.34211030 Iteration 7 RMS(Cart)= 0.09467022 RMS(Int)= 0.28261130 Iteration 8 RMS(Cart)= 0.09561426 RMS(Int)= 0.22324448 Iteration 9 RMS(Cart)= 0.09609804 RMS(Int)= 0.16399131 Iteration 10 RMS(Cart)= 0.09614288 RMS(Int)= 0.10496217 Iteration 11 RMS(Cart)= 0.09583160 RMS(Int)= 0.04694226 Iteration 12 RMS(Cart)= 0.07025640 RMS(Int)= 0.01442170 Iteration 13 RMS(Cart)= 0.00355882 RMS(Int)= 0.01417353 Iteration 14 RMS(Cart)= 0.00001428 RMS(Int)= 0.01417352 Iteration 15 RMS(Cart)= 0.00000102 RMS(Int)= 0.01417352 Iteration 16 RMS(Cart)= 0.00000002 RMS(Int)= 0.01417352 ITry= 3 IFail=0 DXMaxC= 3.61D+00 DCOld= 4.07D+00 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.15278543 RMS(Int)= 0.56122973 Iteration 2 RMS(Cart)= 0.09339982 RMS(Int)= 0.49759062 Iteration 3 RMS(Cart)= 0.08871961 RMS(Int)= 0.43526445 Iteration 4 RMS(Cart)= 0.09051218 RMS(Int)= 0.37424709 Iteration 5 RMS(Cart)= 0.09310660 RMS(Int)= 0.31426258 Iteration 6 RMS(Cart)= 0.09418056 RMS(Int)= 0.25467157 Iteration 7 RMS(Cart)= 0.09528952 RMS(Int)= 0.19525489 Iteration 8 RMS(Cart)= 0.09600002 RMS(Int)= 0.13596710 Iteration 9 RMS(Cart)= 0.09627263 RMS(Int)= 0.07695024 Iteration 10 RMS(Cart)= 0.09617493 RMS(Int)= 0.02046990 Iteration 11 RMS(Cart)= 0.02636122 RMS(Int)= 0.01093153 Iteration 12 RMS(Cart)= 0.00054567 RMS(Int)= 0.01092416 Iteration 13 RMS(Cart)= 0.00000219 RMS(Int)= 0.01092416 Iteration 14 RMS(Cart)= 0.00000009 RMS(Int)= 0.01092416 ITry= 4 IFail=0 DXMaxC= 3.07D+00 DCOld= 3.61D+00 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.14533229 RMS(Int)= 0.47198488 Iteration 2 RMS(Cart)= 0.09000573 RMS(Int)= 0.40867003 Iteration 3 RMS(Cart)= 0.08857855 RMS(Int)= 0.34693791 Iteration 4 RMS(Cart)= 0.09202610 RMS(Int)= 0.28660601 Iteration 5 RMS(Cart)= 0.09366398 RMS(Int)= 0.22685505 Iteration 6 RMS(Cart)= 0.09483003 RMS(Int)= 0.16736432 Iteration 7 RMS(Cart)= 0.09574064 RMS(Int)= 0.10803988 Iteration 8 RMS(Cart)= 0.09623929 RMS(Int)= 0.04910908 Iteration 9 RMS(Cart)= 0.07728261 RMS(Int)= 0.00865432 Iteration 10 RMS(Cart)= 0.00403201 RMS(Int)= 0.00807959 Iteration 11 RMS(Cart)= 0.00000795 RMS(Int)= 0.00807959 Iteration 12 RMS(Cart)= 0.00000016 RMS(Int)= 0.00807959 ITry= 5 IFail=0 DXMaxC= 2.64D+00 DCOld= 3.07D+00 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05235 -0.00002 0.00000 0.02570 0.01542 2.06777 R2 2.05218 -0.00012 0.00000 0.02520 0.01512 2.06730 R3 2.91601 -0.00034 0.00000 0.09822 0.05893 2.97494 R4 2.87165 -0.00002 0.00000 -0.02079 -0.01247 2.85918 R5 2.05179 -0.00013 0.00000 0.01412 0.00847 2.06026 R6 2.05274 0.00005 0.00000 0.03685 0.02211 2.07485 R7 2.87146 -0.00038 0.00000 -0.03391 -0.02035 2.85111 R8 2.03407 0.00012 0.00000 -0.01847 -0.01108 2.02298 R9 2.48534 0.00111 0.00000 -0.13313 -0.07988 2.40546 R10 2.03425 0.00007 0.00000 -0.00017 -0.00010 2.03415 R11 2.48650 0.00024 0.00000 0.00457 0.00274 2.48924 R12 2.02838 -0.00010 0.00000 0.02524 0.01514 2.04352 R13 2.03182 -0.00001 0.00000 -0.00046 -0.00028 2.03154 R14 2.03170 0.00007 0.00000 -0.01365 -0.00819 2.02351 R15 2.02828 -0.00006 0.00000 0.01543 0.00926 2.03753 A1 1.87197 0.00000 0.00000 -0.08128 -0.04947 1.82250 A2 1.90215 0.00007 0.00000 -0.02534 -0.01537 1.88679 A3 1.91075 0.00008 0.00000 -0.03421 -0.02117 1.88958 A4 1.90243 0.00001 0.00000 0.00470 0.00196 1.90439 A5 1.91136 0.00018 0.00000 -0.03041 -0.02005 1.89131 A6 1.96293 -0.00033 0.00000 0.15560 0.09237 2.05530 A7 1.90349 -0.00001 0.00000 0.03905 0.02337 1.92685 A8 1.90133 0.00013 0.00000 -0.04564 -0.02803 1.87330 A9 1.96274 -0.00032 0.00000 0.15153 0.08982 2.05256 A10 1.87199 0.00002 0.00000 -0.08792 -0.05319 1.81879 A11 1.91051 0.00027 0.00000 -0.07015 -0.04422 1.86628 A12 1.91156 -0.00008 0.00000 0.00217 0.00074 1.91230 A13 2.02568 -0.00002 0.00000 0.02051 0.01198 2.03766 A14 2.17593 -0.00018 0.00000 0.11106 0.06634 2.24227 A15 2.08157 0.00020 0.00000 -0.13166 -0.07926 2.00231 A16 2.02530 -0.00003 0.00000 -0.03004 -0.05512 1.97018 A17 2.17612 -0.00019 0.00000 0.13771 0.05027 2.22639 A18 2.08171 0.00023 0.00000 -0.11598 -0.10348 1.97823 A19 2.12503 -0.00007 0.00000 0.02736 0.00214 2.12717 A20 2.12942 0.00002 0.00000 0.01634 -0.00448 2.12494 A21 2.02870 0.00006 0.00000 -0.04813 -0.04391 1.98478 A22 2.12917 0.00008 0.00000 -0.01253 -0.00762 2.12156 A23 2.12493 -0.00005 0.00000 0.02150 0.01280 2.13773 A24 2.02908 -0.00002 0.00000 -0.00901 -0.00551 2.02358 D1 -3.14005 0.00004 0.00000 -0.01326 -0.00729 3.13585 D2 -1.10205 0.00014 0.00000 -0.12221 -0.07342 -1.17547 D3 1.02046 -0.00008 0.00000 -0.05165 -0.03186 0.98860 D4 1.10528 -0.00001 0.00000 0.09551 0.05846 1.16374 D5 -3.13991 0.00009 0.00000 -0.01344 -0.00767 3.13561 D6 -1.01740 -0.00013 0.00000 0.05712 0.03389 -0.98351 D7 -1.01787 -0.00003 0.00000 0.02816 0.01737 -1.00049 D8 1.02013 0.00007 0.00000 -0.08078 -0.04875 0.97138 D9 -3.14055 -0.00015 0.00000 -0.01022 -0.00720 3.13544 D10 2.10159 -0.00011 0.00000 -0.27767 -0.16737 1.93422 D11 -1.03876 -0.00013 0.00000 -0.19863 -0.11907 -1.15783 D12 -2.13375 0.00004 0.00000 -0.41357 -0.24823 -2.38198 D13 1.00908 0.00002 0.00000 -0.33453 -0.19993 0.80916 D14 -0.01569 -0.00004 0.00000 -0.32511 -0.19552 -0.21122 D15 3.12715 -0.00006 0.00000 -0.24607 -0.14722 2.97992 D16 -0.17367 -0.00029 0.00000 -3.34047 -2.00496 -2.17862 D17 2.97948 -0.00045 0.00000 -2.48999 -1.49523 1.48425 D18 -2.29234 -0.00025 0.00000 -3.44195 -2.06399 1.92686 D19 0.86080 -0.00041 0.00000 -2.59147 -1.55426 -0.69346 D20 1.94301 -0.00039 0.00000 -3.29603 -1.97728 -0.03428 D21 -1.18703 -0.00055 0.00000 -2.44555 -1.46756 -2.65459 D22 -0.00060 -0.00004 0.00000 -0.01935 -0.01094 -0.01154 D23 3.14021 0.00002 0.00000 -0.06563 -0.03870 3.10151 D24 -3.14091 -0.00006 0.00000 0.06193 0.03648 -3.10443 D25 -0.00010 0.00000 0.00000 0.01566 0.00872 0.00862 D26 3.12500 0.00032 0.00000 -0.93795 -0.55384 2.57117 D27 -0.00676 -0.00029 0.00000 -0.37687 -0.22117 -0.22793 D28 -0.00469 0.00016 0.00000 -0.06255 -0.04248 -0.04717 D29 -3.13646 -0.00045 0.00000 0.49854 0.29019 -2.84627 Item Value Threshold Converged? Maximum Force 0.001106 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 2.643100 0.001800 NO RMS Displacement 0.773738 0.001200 NO Predicted change in Energy=-2.969875D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.663874 2.211508 1.288925 2 1 0 -3.252683 2.073621 0.377005 3 1 0 -2.705972 3.287786 1.480296 4 6 0 -1.176286 1.801111 0.977489 5 1 0 -0.553169 1.930131 1.862763 6 1 0 -1.166742 0.718176 0.796692 7 6 0 -3.369410 1.498039 2.421347 8 1 0 -2.890708 0.624183 2.812791 9 6 0 -0.478825 2.509082 -0.157692 10 1 0 -0.083782 1.830812 -0.894293 11 6 0 0.157188 3.661830 -0.115291 12 1 0 1.018004 3.862385 -0.738324 13 1 0 0.066155 4.327620 0.723849 14 6 0 -4.495302 1.769970 2.949294 15 1 0 -5.084043 2.600426 2.617132 16 1 0 -4.926547 1.170189 3.734685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094216 0.000000 3 H 1.093970 1.729261 0.000000 4 C 1.574273 2.178593 2.191565 0.000000 5 H 2.205343 3.084712 2.573727 1.090244 0.000000 6 H 2.171114 2.522800 3.072367 1.097965 1.726793 7 C 1.513010 2.127030 2.128127 2.643174 2.903435 8 H 2.212063 2.857438 2.984032 2.773578 2.841151 9 C 2.637364 2.858289 2.872206 1.508744 2.103081 10 H 3.401212 3.423024 3.825876 2.167490 2.798490 11 C 3.468954 3.793677 3.299014 2.536651 2.723250 12 H 4.515679 4.762605 4.372692 3.465224 3.601090 13 H 3.500043 4.026847 3.055839 2.826879 2.725554 14 C 2.511157 2.872799 2.768289 3.860680 4.092263 15 H 2.787941 2.941016 2.723983 4.312528 4.641895 16 H 3.490814 3.859019 3.807550 4.697303 4.817472 6 7 8 9 10 6 H 0.000000 7 C 2.845951 0.000000 8 H 2.654345 1.070517 0.000000 9 C 2.142760 4.003640 4.265417 0.000000 10 H 2.295690 4.679696 4.803879 1.076424 0.000000 11 C 3.354043 4.853186 5.204866 1.317247 2.004379 12 H 4.124978 5.901107 6.194707 2.099777 2.316365 13 H 3.814896 4.763522 5.179011 2.093132 2.979079 14 C 4.101131 1.272913 1.976406 5.131445 5.851356 15 H 4.711912 2.047818 2.958807 5.377362 6.158330 16 H 4.792938 2.063254 2.300577 6.060154 6.731734 11 12 13 14 15 11 C 0.000000 12 H 1.081387 0.000000 13 H 1.075044 1.805661 0.000000 14 C 5.883577 6.955090 5.683403 0.000000 15 H 6.005266 7.077189 5.752587 1.070797 0.000000 16 H 6.846528 7.911600 6.630353 1.078215 1.821897 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.565547 0.172518 0.319700 2 1 0 0.569077 0.174716 1.413907 3 1 0 0.409790 1.220085 0.045634 4 6 0 -0.669246 -0.675900 -0.163836 5 1 0 -0.712082 -0.697983 -1.253015 6 1 0 -0.480137 -1.719641 0.119658 7 6 0 1.938744 -0.246106 -0.158091 8 1 0 2.013362 -1.204036 -0.630117 9 6 0 -2.036069 -0.260241 0.321276 10 1 0 -2.566824 -1.058234 0.811373 11 6 0 -2.830508 0.651570 -0.200841 12 1 0 -3.907299 0.558112 -0.166430 13 1 0 -2.480535 1.351836 -0.937635 14 6 0 3.044000 0.372475 -0.031301 15 1 0 3.100723 1.324486 0.455590 16 1 0 3.979118 -0.035233 -0.380409 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3672034 1.3295175 1.2753856 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1289921709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.888394 -0.458934 0.010663 -0.004739 Ang= -54.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722123. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.663033378 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003230730 0.021619164 -0.015792985 2 1 0.004838251 -0.002226997 0.002668858 3 1 0.003606135 -0.004545472 -0.000451312 4 6 -0.021509749 -0.011603227 0.021461112 5 1 -0.006850531 0.003150055 0.000804328 6 1 -0.000734474 0.009404587 -0.003916163 7 6 0.064028426 -0.032013770 -0.017660875 8 1 0.010937811 -0.004422746 -0.001925360 9 6 0.034362230 -0.015379656 -0.003271657 10 1 -0.013241736 -0.000927521 -0.009836886 11 6 0.010202544 0.000955561 0.019688814 12 1 -0.014784103 0.003902530 -0.009232198 13 1 -0.006177282 0.004281706 -0.001845938 14 6 -0.059566625 0.021401149 0.020537713 15 1 -0.004126594 0.004229408 0.001416731 16 1 0.002246428 0.002175228 -0.002644181 ------------------------------------------------------------------- Cartesian Forces: Max 0.064028426 RMS 0.017470140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.068298862 RMS 0.010856253 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 7 5 11 10 DE= 2.26D-02 DEPred=-2.97D-03 R=-7.60D+00 Trust test=-7.60D+00 RLast= 4.44D+00 DXMaxT set to 4.24D-01 ITU= -1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00237 0.00251 0.01199 0.02287 Eigenvalues --- 0.02682 0.02688 0.03338 0.03433 0.03830 Eigenvalues --- 0.05088 0.05166 0.08040 0.10114 0.10318 Eigenvalues --- 0.13360 0.14019 0.14929 0.15527 0.16000 Eigenvalues --- 0.16007 0.16057 0.16501 0.21454 0.21951 Eigenvalues --- 0.22104 0.26395 0.28550 0.28709 0.36238 Eigenvalues --- 0.36802 0.37226 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37259 0.37301 0.43506 Eigenvalues --- 0.53669 3.86593 RFO step: Lambda=-2.82616016D-05 EMin= 2.02821064D-03 Quartic linear search produced a step of -0.94215. Iteration 1 RMS(Cart)= 0.13423252 RMS(Int)= 0.43756098 Iteration 2 RMS(Cart)= 0.08952267 RMS(Int)= 0.37450265 Iteration 3 RMS(Cart)= 0.08907875 RMS(Int)= 0.31314289 Iteration 4 RMS(Cart)= 0.09234568 RMS(Int)= 0.25298019 Iteration 5 RMS(Cart)= 0.09444218 RMS(Int)= 0.19327462 Iteration 6 RMS(Cart)= 0.09548173 RMS(Int)= 0.13376243 Iteration 7 RMS(Cart)= 0.09603882 RMS(Int)= 0.07436830 Iteration 8 RMS(Cart)= 0.09629491 RMS(Int)= 0.01555612 Iteration 9 RMS(Cart)= 0.02405097 RMS(Int)= 0.00052398 Iteration 10 RMS(Cart)= 0.00041693 RMS(Int)= 0.00042346 Iteration 11 RMS(Cart)= 0.00000011 RMS(Int)= 0.00042346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06777 -0.00455 -0.01453 -0.00005 -0.01458 2.05319 R2 2.06730 -0.00469 -0.01424 0.00004 -0.01420 2.05310 R3 2.97494 -0.01882 -0.05552 0.00179 -0.05373 2.92121 R4 2.85918 -0.00244 0.01175 0.00023 0.01199 2.87116 R5 2.06026 -0.00289 -0.00798 -0.00014 -0.00813 2.05214 R6 2.07485 -0.00864 -0.02083 -0.00026 -0.02110 2.05376 R7 2.85111 0.00481 0.01917 0.00187 0.02104 2.87215 R8 2.02298 0.00780 0.01044 0.00024 0.01068 2.03366 R9 2.40546 0.06830 0.07526 0.00226 0.07752 2.48298 R10 2.03415 0.00246 0.00010 0.00009 0.00019 2.03433 R11 2.48924 0.00308 -0.00258 0.00100 -0.00159 2.48765 R12 2.04352 -0.00573 -0.01427 0.00015 -0.01411 2.02941 R13 2.03154 0.00173 0.00026 0.00015 0.00041 2.03195 R14 2.02351 0.00511 0.00772 0.00014 0.00785 2.03137 R15 2.03753 -0.00403 -0.00872 -0.00001 -0.00873 2.02880 A1 1.82250 -0.00053 0.04661 -0.00038 0.04629 1.86880 A2 1.88679 0.00378 0.01448 -0.00082 0.01369 1.90048 A3 1.88958 0.00727 0.01994 -0.00007 0.01992 1.90950 A4 1.90439 0.00319 -0.00184 -0.00050 -0.00227 1.90212 A5 1.89131 0.00818 0.01889 -0.00032 0.01870 1.91001 A6 2.05530 -0.01985 -0.08703 0.00184 -0.08512 1.97018 A7 1.92685 -0.00195 -0.02202 -0.00128 -0.02335 1.90351 A8 1.87330 0.00579 0.02641 -0.00046 0.02606 1.89936 A9 2.05256 -0.01331 -0.08462 0.00334 -0.08121 1.97135 A10 1.81879 0.00119 0.05012 0.00010 0.05029 1.86908 A11 1.86628 0.00886 0.04166 -0.00190 0.03989 1.90617 A12 1.91230 0.00092 -0.00070 -0.00012 -0.00073 1.91158 A13 2.03766 -0.00160 -0.01129 -0.00022 -0.01147 2.02618 A14 2.24227 -0.01492 -0.06250 -0.00015 -0.06263 2.17965 A15 2.00231 0.01655 0.07468 0.00033 0.07503 2.07734 A16 1.97018 0.00508 0.05193 -0.00045 0.05332 2.02350 A17 2.22639 -0.00878 -0.04736 0.00257 -0.04297 2.18343 A18 1.97823 0.00880 0.09750 -0.00198 0.09732 2.07555 A19 2.12717 0.00036 -0.00201 0.00090 -0.00045 2.12672 A20 2.12494 0.00226 0.00422 0.00029 0.00518 2.13012 A21 1.98478 0.00290 0.04137 -0.00078 0.04125 2.02604 A22 2.12156 0.00428 0.00718 0.00028 0.00747 2.12902 A23 2.13773 -0.00267 -0.01206 -0.00011 -0.01216 2.12557 A24 2.02358 -0.00158 0.00519 -0.00018 0.00502 2.02859 D1 3.13585 0.00036 0.00687 0.00217 0.00899 -3.13835 D2 -1.17547 0.00390 0.06917 0.00140 0.07056 -1.10491 D3 0.98860 0.00031 0.03002 0.00327 0.03333 1.02193 D4 1.16374 -0.00256 -0.05507 0.00328 -0.05186 1.11188 D5 3.13561 0.00098 0.00722 0.00251 0.00971 -3.13786 D6 -0.98351 -0.00262 -0.03193 0.00439 -0.02751 -1.01102 D7 -1.00049 -0.00119 -0.01637 0.00273 -0.01365 -1.01415 D8 0.97138 0.00234 0.04593 0.00196 0.04792 1.01930 D9 3.13544 -0.00125 0.00678 0.00384 0.01069 -3.13705 D10 1.93422 -0.00330 0.15769 -0.01296 0.14478 2.07899 D11 -1.15783 -0.00455 0.11218 -0.01184 0.10033 -1.05750 D12 -2.38198 0.00376 0.23387 -0.01359 0.22030 -2.16169 D13 0.80916 0.00252 0.18836 -0.01247 0.17585 0.98500 D14 -0.21122 0.00006 0.18421 -0.01315 0.17110 -0.04011 D15 2.97992 -0.00119 0.13871 -0.01203 0.12665 3.10657 D16 -2.17862 0.00622 1.88898 -0.01533 1.87395 -0.30467 D17 1.48425 -0.00840 1.40874 -0.01491 1.39373 2.87797 D18 1.92686 0.01109 1.94459 -0.01444 1.93026 -2.42607 D19 -0.69346 -0.00353 1.46435 -0.01402 1.45003 0.75657 D20 -0.03428 0.00475 1.86290 -0.01353 1.84956 1.81528 D21 -2.65459 -0.00986 1.38266 -0.01311 1.36933 -1.28526 D22 -0.01154 -0.00096 0.01031 -0.00146 0.00880 -0.00274 D23 3.10151 0.00081 0.03646 -0.00153 0.03489 3.13639 D24 -3.10443 -0.00177 -0.03437 -0.00034 -0.03467 -3.13910 D25 0.00862 0.00000 -0.00822 -0.00041 -0.00858 0.00004 D26 2.57117 0.02112 0.52180 0.00128 0.52274 3.09391 D27 -0.22793 0.00074 0.20837 -0.00003 0.20802 -0.01991 D28 -0.04717 0.00739 0.04002 0.00132 0.04166 -0.00551 D29 -2.84627 -0.01299 -0.27340 0.00001 -0.27306 -3.11932 Item Value Threshold Converged? Maximum Force 0.068299 0.000450 NO RMS Force 0.010856 0.000300 NO Maximum Displacement 2.466146 0.001800 NO RMS Displacement 0.723946 0.001200 NO Predicted change in Energy=-1.883744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745649 2.216365 1.254153 2 1 0 -3.138000 1.739544 0.360182 3 1 0 -3.066782 3.253977 1.229353 4 6 0 -1.201209 2.166803 1.210985 5 1 0 -0.806040 2.639845 2.105047 6 1 0 -0.882946 1.127862 1.232071 7 6 0 -3.324407 1.537276 2.483914 8 1 0 -2.614319 1.076363 3.148348 9 6 0 -0.620342 2.851228 -0.015465 10 1 0 -1.305033 3.020633 -0.828732 11 6 0 0.640553 3.200077 -0.161671 12 1 0 1.004334 3.643254 -1.069722 13 1 0 1.371183 3.035636 0.609901 14 6 0 -4.604028 1.474776 2.775610 15 1 0 -5.354053 1.916390 2.144767 16 1 0 -4.959259 0.976842 3.657926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086499 0.000000 3 H 1.086453 1.747580 0.000000 4 C 1.545838 2.158142 2.159317 0.000000 5 H 2.159963 3.048464 2.500991 1.085944 0.000000 6 H 2.157543 2.493915 3.047871 1.086800 1.747597 7 C 1.519354 2.141471 2.141812 2.554334 2.775135 8 H 2.214684 2.913403 2.937562 2.634258 2.608222 9 C 2.555760 2.777688 2.774319 1.519876 2.139098 10 H 2.657184 2.532681 2.719176 2.213651 3.000176 11 C 3.799817 4.084476 3.960074 2.518715 2.746726 12 H 4.636677 4.777830 4.691616 3.499421 3.789913 13 H 4.246713 4.698398 4.486304 2.780894 2.670658 14 C 2.513635 2.837892 2.814178 3.808692 4.028865 15 H 2.772535 2.850773 2.803343 4.263891 4.605365 16 H 3.494941 3.843672 3.829463 4.639663 4.735635 6 7 8 9 10 6 H 0.000000 7 C 2.774070 0.000000 8 H 2.583103 1.076168 0.000000 9 C 2.143665 3.909646 4.139541 0.000000 10 H 2.829778 4.153533 4.616446 1.076523 0.000000 11 C 2.925344 5.048261 5.104956 1.316407 2.064577 12 H 3.897085 5.983433 6.121739 2.092447 2.403936 13 H 3.017912 5.273099 5.115338 2.095533 3.038424 14 C 4.043429 1.313934 2.063155 5.055144 5.124873 15 H 4.630938 2.092417 3.036274 5.286638 5.143501 16 H 4.745936 2.089290 2.401733 5.986095 6.136819 11 12 13 14 15 11 C 0.000000 12 H 1.073918 0.000000 13 H 1.075260 1.823434 0.000000 14 C 6.253792 7.137408 6.544443 0.000000 15 H 6.550024 7.331035 6.988370 1.074953 0.000000 16 H 7.133722 8.063799 7.321447 1.073596 1.824353 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635232 0.435831 0.005265 2 1 0 0.643913 1.142038 0.830902 3 1 0 0.592185 1.017339 -0.911456 4 6 0 -0.636265 -0.437417 0.106995 5 1 0 -0.646138 -1.146689 -0.715264 6 1 0 -0.592352 -1.015040 1.026538 7 6 0 1.916166 -0.380996 0.026144 8 1 0 1.797819 -1.443915 0.145872 9 6 0 -1.918777 0.377723 0.079908 10 1 0 -1.813235 1.428656 0.287999 11 6 0 -3.122453 -0.111714 -0.131146 12 1 0 -3.999789 0.506653 -0.096449 13 1 0 -3.287854 -1.156659 -0.323281 14 6 0 3.126974 0.117160 -0.084340 15 1 0 3.300267 1.171348 -0.203426 16 1 0 3.999923 -0.507255 -0.058391 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7471947 1.2685160 1.2178315 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8805578447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003723 -0.000096 -0.000318 Ang= 0.43 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.880247 0.474365 -0.011172 0.004271 Ang= 56.66 deg. Keep R1 ints in memory in canonical form, NReq=4721899. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685819541 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003500 0.002334567 -0.002150603 2 1 0.000241836 -0.000179933 0.000182475 3 1 0.000361971 -0.000370829 -0.000020963 4 6 0.000719745 0.001617229 0.002888248 5 1 -0.000008649 -0.000640823 0.000129269 6 1 -0.000428299 -0.000061464 -0.001042448 7 6 0.003956922 -0.000978165 0.000183047 8 1 0.000667173 -0.000051728 -0.000018474 9 6 -0.001242166 -0.002481444 -0.002163088 10 1 -0.000668635 -0.000002281 0.000131014 11 6 0.000516937 -0.001273201 0.000947345 12 1 -0.000847150 0.000690222 0.000665679 13 1 -0.000340357 0.000800774 0.000458860 14 6 -0.002884932 0.000235098 0.000004176 15 1 -0.000272221 0.000178940 -0.000012394 16 1 0.000224324 0.000183038 -0.000182144 ------------------------------------------------------------------- Cartesian Forces: Max 0.003956922 RMS 0.001186527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002785577 RMS 0.000902606 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 7 6 5 9 10 12 DE= -2.28D-04 DEPred=-1.88D-03 R= 1.21D-01 Trust test= 1.21D-01 RLast= 2.96D-01 DXMaxT set to 4.24D-01 ITU= 0 -1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00001 0.00232 0.00239 0.01246 0.02098 Eigenvalues --- 0.02680 0.02681 0.03705 0.03906 0.03990 Eigenvalues --- 0.05238 0.05313 0.08007 0.09230 0.09341 Eigenvalues --- 0.12812 0.13538 0.15210 0.15811 0.15995 Eigenvalues --- 0.15998 0.16085 0.16641 0.21132 0.21744 Eigenvalues --- 0.21964 0.25908 0.27788 0.28656 0.36319 Eigenvalues --- 0.36949 0.37186 0.37225 0.37228 0.37230 Eigenvalues --- 0.37230 0.37232 0.37233 0.37297 0.48173 Eigenvalues --- 0.52395 2.20681 RFO step: Lambda=-2.79354924D-04 EMin=-6.17491618D-06 Quartic linear search produced a step of 1.60181. Iteration 1 RMS(Cart)= 0.10684122 RMS(Int)= 0.07671260 Iteration 2 RMS(Cart)= 0.09424003 RMS(Int)= 0.01848289 Iteration 3 RMS(Cart)= 0.02323087 RMS(Int)= 0.00075786 Iteration 4 RMS(Cart)= 0.00050519 RMS(Int)= 0.00057957 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00057957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05319 -0.00016 0.00134 0.00172 0.00306 2.05625 R2 2.05310 -0.00046 0.00146 0.00149 0.00296 2.05606 R3 2.92121 -0.00231 0.00833 0.00580 0.01413 2.93534 R4 2.87116 -0.00047 -0.00078 -0.00319 -0.00397 2.86720 R5 2.05214 -0.00018 0.00055 0.00089 0.00144 2.05358 R6 2.05376 -0.00009 0.00163 0.00188 0.00351 2.05726 R7 2.87215 -0.00204 0.00111 -0.00190 -0.00079 2.87136 R8 2.03366 0.00045 -0.00065 0.00019 -0.00045 2.03321 R9 2.48298 0.00279 -0.00378 0.00023 -0.00356 2.47942 R10 2.03433 0.00033 0.00013 0.00084 0.00097 2.03531 R11 2.48765 -0.00081 0.00185 0.00060 0.00245 2.49010 R12 2.02941 -0.00056 0.00164 0.00119 0.00283 2.03224 R13 2.03195 -0.00002 0.00021 0.00047 0.00068 2.03263 R14 2.03137 0.00027 -0.00054 -0.00003 -0.00057 2.03080 R15 2.02880 -0.00031 0.00084 0.00036 0.00120 2.03000 A1 1.86880 -0.00016 -0.00508 -0.00202 -0.00714 1.86166 A2 1.90048 0.00063 -0.00269 -0.00260 -0.00530 1.89518 A3 1.90950 0.00063 -0.00201 -0.00183 -0.00384 1.90566 A4 1.90212 0.00041 -0.00051 -0.00002 -0.00057 1.90155 A5 1.91001 0.00093 -0.00215 -0.00142 -0.00364 1.90637 A6 1.97018 -0.00233 0.01162 0.00741 0.01900 1.98918 A7 1.90351 0.00037 0.00004 0.00109 0.00115 1.90465 A8 1.89936 0.00096 -0.00315 -0.00349 -0.00668 1.89269 A9 1.97135 -0.00265 0.01379 0.00954 0.02330 1.99465 A10 1.86908 -0.00017 -0.00465 -0.00164 -0.00634 1.86274 A11 1.90617 0.00140 -0.00694 -0.00312 -0.01015 1.89602 A12 1.91158 0.00021 0.00003 -0.00293 -0.00294 1.90864 A13 2.02618 0.00006 0.00081 0.00131 0.00209 2.02827 A14 2.17965 -0.00113 0.00595 0.00293 0.00885 2.18849 A15 2.07734 0.00107 -0.00678 -0.00428 -0.01110 2.06625 A16 2.02350 0.00039 -0.00289 -0.00163 -0.00718 2.01632 A17 2.18343 -0.00192 0.01170 0.00864 0.01777 2.20119 A18 2.07555 0.00156 -0.00986 -0.00995 -0.02234 2.05321 A19 2.12672 -0.00051 0.00270 0.00048 0.00244 2.12916 A20 2.13012 0.00009 0.00112 0.00086 0.00123 2.13136 A21 2.02604 0.00046 -0.00426 -0.00229 -0.00729 2.01875 A22 2.12902 0.00026 -0.00024 0.00070 0.00045 2.12948 A23 2.12557 -0.00026 0.00102 -0.00085 0.00016 2.12573 A24 2.02859 0.00000 -0.00078 0.00014 -0.00065 2.02794 D1 -3.13835 0.00012 0.00272 0.00108 0.00383 -3.13453 D2 -1.10491 0.00065 -0.00457 -0.00222 -0.00678 -1.11169 D3 1.02193 -0.00016 0.00236 -0.00209 0.00025 1.02218 D4 1.11188 -0.00026 0.01057 0.00495 0.01555 1.12743 D5 -3.13786 0.00027 0.00328 0.00165 0.00494 -3.13292 D6 -1.01102 -0.00054 0.01021 0.00178 0.01197 -0.99905 D7 -1.01415 -0.00018 0.00596 0.00182 0.00779 -1.00636 D8 1.01930 0.00035 -0.00133 -0.00147 -0.00282 1.01647 D9 -3.13705 -0.00046 0.00560 -0.00134 0.00421 -3.13284 D10 2.07899 -0.00039 -0.03620 -0.04187 -0.07809 2.00090 D11 -1.05750 -0.00049 -0.03002 -0.03268 -0.06269 -1.12019 D12 -2.16169 0.00031 -0.04474 -0.04617 -0.09093 -2.25262 D13 0.98500 0.00020 -0.03857 -0.03699 -0.07552 0.90948 D14 -0.04011 -0.00008 -0.03912 -0.04222 -0.08137 -0.12148 D15 3.10657 -0.00018 -0.03295 -0.03303 -0.06596 3.04062 D16 -0.30467 -0.00014 -0.20984 -0.30540 -0.51547 -0.82014 D17 2.87797 -0.00102 -0.16259 -0.22008 -0.38255 2.49543 D18 -2.42607 0.00017 -0.21420 -0.31096 -0.52528 -2.95135 D19 0.75657 -0.00071 -0.16695 -0.22564 -0.39236 0.36421 D20 1.81528 -0.00054 -0.20459 -0.30552 -0.51029 1.30499 D21 -1.28526 -0.00142 -0.15734 -0.22020 -0.37736 -1.66263 D22 -0.00274 -0.00006 -0.00343 -0.00544 -0.00883 -0.01157 D23 3.13639 0.00012 -0.00611 -0.00963 -0.01570 3.12069 D24 -3.13910 -0.00016 0.00290 0.00398 0.00684 -3.13226 D25 0.00004 0.00002 0.00022 -0.00021 -0.00003 0.00001 D26 3.09391 0.00133 -0.04981 -0.08121 -0.13054 2.96337 D27 -0.01991 -0.00039 -0.02105 -0.03844 -0.05909 -0.07899 D28 -0.00551 0.00046 -0.00131 0.00625 0.00453 -0.00097 D29 -3.11932 -0.00127 0.02744 0.04902 0.07599 -3.04333 Item Value Threshold Converged? Maximum Force 0.002786 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.896394 0.001800 NO RMS Displacement 0.216411 0.001200 NO Predicted change in Energy=-9.397219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.739234 2.199339 1.254587 2 1 0 -3.192689 1.794794 0.351963 3 1 0 -2.992883 3.256965 1.284140 4 6 0 -1.196894 2.053443 1.141962 5 1 0 -0.735096 2.448589 2.042815 6 1 0 -0.953100 0.993112 1.104110 7 6 0 -3.336993 1.508128 2.465773 8 1 0 -2.664676 0.901239 3.046546 9 6 0 -0.589259 2.753214 -0.062138 10 1 0 -1.090272 2.582140 -1.000076 11 6 0 0.569590 3.379654 -0.093446 12 1 0 1.012200 3.713275 -1.015029 13 1 0 1.173185 3.509987 0.787261 14 6 0 -4.593590 1.577049 2.836846 15 1 0 -5.316570 2.158630 2.294681 16 1 0 -4.959715 1.047312 3.696674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088121 0.000000 3 H 1.088018 1.745514 0.000000 4 C 1.553314 2.161989 2.166623 0.000000 5 H 2.167948 3.053881 2.515285 1.086707 0.000000 6 H 2.160533 2.494831 3.052565 1.088655 1.745596 7 C 1.517254 2.138035 2.138481 2.574853 2.798790 8 H 2.213987 2.887562 2.960276 2.666345 2.669278 9 C 2.581266 2.804977 2.800650 1.519459 2.131875 10 H 2.819418 2.620703 3.048436 2.208895 3.066459 11 C 3.762799 4.106691 3.821519 2.530915 2.670711 12 H 4.638579 4.819784 4.640591 3.505388 3.742043 13 H 4.152495 4.710862 4.203217 2.804390 2.518833 14 C 2.515834 2.860870 2.792002 3.825850 4.034605 15 H 2.779588 2.901275 2.761712 4.279200 4.597544 16 H 3.495925 3.855931 3.817239 4.658077 4.748287 6 7 8 9 10 6 H 0.000000 7 C 2.793262 0.000000 8 H 2.590558 1.075928 0.000000 9 C 2.142538 3.935812 4.171460 0.000000 10 H 2.640346 4.267713 4.656106 1.077037 0.000000 11 C 3.073810 5.031262 5.144177 1.317702 2.052595 12 H 3.968934 5.991171 6.158194 2.096280 2.387483 13 H 3.310006 5.212154 5.161309 2.097711 3.029639 14 C 4.073883 1.312052 2.054605 5.081548 5.292014 15 H 4.670734 2.090730 3.029666 5.315599 5.375535 16 H 4.772556 2.088228 2.389814 6.011626 6.275966 11 12 13 14 15 11 C 0.000000 12 H 1.075417 0.000000 13 H 1.075620 1.820850 0.000000 14 C 6.204387 7.129185 6.418157 0.000000 15 H 6.468456 7.309201 6.798191 1.074653 0.000000 16 H 7.097749 8.060476 7.220936 1.074231 1.824269 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629724 0.427508 0.023021 2 1 0 0.656925 1.201568 0.787283 3 1 0 0.549368 0.937380 -0.934767 4 6 0 -0.640676 -0.439240 0.241230 5 1 0 -0.672882 -1.220270 -0.513679 6 1 0 -0.555733 -0.938325 1.205008 7 6 0 1.926756 -0.358719 0.063247 8 1 0 1.846991 -1.392722 0.349771 9 6 0 -1.944596 0.339196 0.190380 10 1 0 -1.963188 1.251393 0.762708 11 6 0 -3.082098 -0.083580 -0.323126 12 1 0 -4.004193 0.451912 -0.183443 13 1 0 -3.164341 -1.028458 -0.830471 14 6 0 3.117513 0.125820 -0.199051 15 1 0 3.265275 1.151932 -0.482144 16 1 0 4.002042 -0.480323 -0.134473 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9636894 1.2633514 1.2295890 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.4909599377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001826 0.000380 -0.002440 Ang= 0.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686058999 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136300 0.007094960 -0.007324089 2 1 0.000689111 -0.000152710 0.000728257 3 1 0.001167882 -0.001505068 -0.000309527 4 6 0.000515297 0.006039622 0.008530129 5 1 -0.000829722 -0.000777663 0.000364923 6 1 -0.000098791 0.001010482 -0.002766621 7 6 0.008542404 -0.004749294 0.000770377 8 1 0.001811756 -0.000145857 -0.000195833 9 6 0.001418194 -0.012373986 -0.006661230 10 1 -0.004357134 0.002098212 0.000888883 11 6 0.002475342 -0.004238968 0.004485511 12 1 -0.003826109 0.003038816 0.001311108 13 1 -0.001749123 0.002006361 0.000595936 14 6 -0.005747495 0.001476667 -0.000053782 15 1 -0.000500836 0.000553537 0.000060698 16 1 0.000625525 0.000624889 -0.000424741 ------------------------------------------------------------------- Cartesian Forces: Max 0.012373986 RMS 0.003723514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007705169 RMS 0.002729294 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.39D-04 DEPred=-9.40D-04 R= 2.55D-01 Trust test= 2.55D-01 RLast= 1.14D+00 DXMaxT set to 4.24D-01 ITU= 0 0 -1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.14724 0.00144 0.00237 0.00373 0.01238 Eigenvalues --- 0.02650 0.02682 0.02866 0.03781 0.03908 Eigenvalues --- 0.04349 0.05254 0.07604 0.08391 0.09523 Eigenvalues --- 0.10599 0.12970 0.13955 0.15313 0.15914 Eigenvalues --- 0.15988 0.15998 0.16631 0.17719 0.21556 Eigenvalues --- 0.21990 0.22564 0.26009 0.27897 0.29352 Eigenvalues --- 0.36322 0.37035 0.37210 0.37229 0.37230 Eigenvalues --- 0.37230 0.37231 0.37232 0.37271 0.37445 Eigenvalues --- 0.52072 0.58349 RFO step: Lambda=-1.48311937D-01 EMin=-1.47241499D-01 I= 1 Eig= -1.47D-01 Dot1= 7.55D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.55D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.49D-04. Quartic linear search produced a step of -0.32231. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.14265557 RMS(Int)= 0.01274941 Iteration 2 RMS(Cart)= 0.01792304 RMS(Int)= 0.00205457 Iteration 3 RMS(Cart)= 0.00012107 RMS(Int)= 0.00205162 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00205162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05625 -0.00083 -0.00099 0.00106 0.00007 2.05632 R2 2.05606 -0.00174 -0.00095 -0.01811 -0.01906 2.03699 R3 2.93534 -0.00660 -0.00455 -0.13260 -0.13715 2.79818 R4 2.86720 -0.00072 0.00128 -0.05577 -0.05449 2.81270 R5 2.05358 -0.00033 -0.00046 -0.01951 -0.01997 2.03361 R6 2.05726 -0.00091 -0.00113 0.00920 0.00807 2.06533 R7 2.87136 -0.00727 0.00025 -0.06852 -0.06827 2.80309 R8 2.03321 0.00111 0.00015 0.04451 0.04466 2.07787 R9 2.47942 0.00541 0.00115 0.29717 0.29832 2.77774 R10 2.03531 0.00092 -0.00031 0.02174 0.02142 2.05673 R11 2.49010 -0.00249 -0.00079 0.00944 0.00865 2.49875 R12 2.03224 -0.00176 -0.00091 -0.02692 -0.02783 2.00441 R13 2.03263 -0.00025 -0.00022 0.00616 0.00594 2.03857 R14 2.03080 0.00061 0.00018 0.02840 0.02858 2.05938 R15 2.03000 -0.00086 -0.00039 -0.02317 -0.02355 2.00645 A1 1.86166 -0.00065 0.00230 0.05083 0.05066 1.91232 A2 1.89518 0.00213 0.00171 0.01310 0.01375 1.90893 A3 1.90566 0.00199 0.00124 0.03226 0.02978 1.93544 A4 1.90155 0.00119 0.00018 0.00853 0.00957 1.91112 A5 1.90637 0.00302 0.00117 0.05911 0.05723 1.96360 A6 1.98918 -0.00730 -0.00612 -0.15135 -0.15879 1.83039 A7 1.90465 0.00113 -0.00037 -0.01517 -0.01060 1.89406 A8 1.89269 0.00322 0.00215 0.02954 0.02465 1.91734 A9 1.99465 -0.00771 -0.00751 -0.14732 -0.15636 1.83829 A10 1.86274 -0.00044 0.00204 0.04987 0.05080 1.91354 A11 1.89602 0.00402 0.00327 0.13223 0.13422 2.03025 A12 1.90864 0.00018 0.00095 -0.03695 -0.04102 1.86762 A13 2.02827 0.00018 -0.00067 -0.00601 -0.00667 2.02160 A14 2.18849 -0.00330 -0.00285 -0.11301 -0.11585 2.07264 A15 2.06625 0.00312 0.00358 0.11898 0.12257 2.18881 A16 2.01632 0.00092 0.00231 0.04678 0.04981 2.06613 A17 2.20119 -0.00602 -0.00573 -0.11445 -0.11951 2.08168 A18 2.05321 0.00565 0.00720 0.05784 0.06565 2.11886 A19 2.12916 -0.00110 -0.00079 -0.04974 -0.05416 2.07500 A20 2.13136 0.00023 -0.00040 -0.00240 -0.00644 2.12492 A21 2.01875 0.00135 0.00235 0.06362 0.06232 2.08107 A22 2.12948 0.00051 -0.00015 0.04316 0.04300 2.17247 A23 2.12573 -0.00053 -0.00005 -0.05067 -0.05074 2.07499 A24 2.02794 0.00002 0.00021 0.00758 0.00778 2.03572 D1 -3.13453 0.00013 -0.00123 0.03061 0.02983 -3.10470 D2 -1.11169 0.00199 0.00219 0.09784 0.09887 -1.01283 D3 1.02218 -0.00061 -0.00008 -0.02791 -0.02921 0.99296 D4 1.12743 -0.00089 -0.00501 -0.04146 -0.04466 1.08277 D5 -3.13292 0.00097 -0.00159 0.02577 0.02438 -3.10854 D6 -0.99905 -0.00164 -0.00386 -0.09998 -0.10370 -1.10275 D7 -1.00636 -0.00066 -0.00251 -0.02024 -0.02173 -1.02809 D8 1.01647 0.00119 0.00091 0.04699 0.04730 1.06378 D9 -3.13284 -0.00141 -0.00136 -0.07876 -0.08078 3.06957 D10 2.00090 -0.00098 0.02517 -0.02785 -0.00360 1.99730 D11 -1.12019 -0.00146 0.02020 -0.02703 -0.00773 -1.12792 D12 -2.25262 0.00104 0.02931 0.08428 0.11536 -2.13726 D13 0.90948 0.00057 0.02434 0.08510 0.11123 1.02071 D14 -0.12148 -0.00022 0.02622 0.03475 0.06010 -0.06138 D15 3.04062 -0.00069 0.02126 0.03557 0.05597 3.09658 D16 -0.82014 0.00168 0.16614 -0.02976 0.13107 -0.68907 D17 2.49543 -0.00273 0.12330 0.03081 0.14852 2.64395 D18 -2.95135 0.00247 0.16930 -0.00822 0.16433 -2.78702 D19 0.36421 -0.00194 0.12646 0.05235 0.18178 0.54599 D20 1.30499 0.00066 0.16447 -0.12109 0.04585 1.35085 D21 -1.66263 -0.00375 0.12163 -0.06052 0.06330 -1.59932 D22 -0.01157 -0.00009 0.00285 -0.01884 -0.01598 -0.02755 D23 3.12069 0.00055 0.00506 -0.00957 -0.00450 3.11619 D24 -3.13226 -0.00054 -0.00221 -0.01659 -0.01881 3.13212 D25 0.00001 0.00010 0.00001 -0.00733 -0.00733 -0.00732 D26 2.96337 0.00592 0.04208 -0.00568 0.03603 2.99939 D27 -0.07899 -0.00021 0.01904 -0.15394 -0.13504 -0.21404 D28 -0.00097 0.00188 -0.00146 0.05748 0.05617 0.05519 D29 -3.04333 -0.00426 -0.02449 -0.09078 -0.11490 3.12495 Item Value Threshold Converged? Maximum Force 0.007705 0.000450 NO RMS Force 0.002729 0.000300 NO Maximum Displacement 0.534627 0.001800 NO RMS Displacement 0.144892 0.001200 NO Predicted change in Energy=-3.438209D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.672011 2.276876 1.226658 2 1 0 -3.088773 1.852772 0.315320 3 1 0 -2.902322 3.328873 1.273487 4 6 0 -1.202858 2.092040 1.227328 5 1 0 -0.809644 2.482259 2.149926 6 1 0 -0.962427 1.028989 1.146049 7 6 0 -3.150977 1.534896 2.424761 8 1 0 -2.381763 0.987532 2.988443 9 6 0 -0.725451 2.741272 -0.018006 10 1 0 -1.320132 2.626073 -0.922242 11 6 0 0.495643 3.247129 -0.056259 12 1 0 0.878732 3.591727 -0.983381 13 1 0 1.084201 3.377835 0.838306 14 6 0 -4.584053 1.567041 2.750194 15 1 0 -5.332602 2.122099 2.185211 16 1 0 -4.931557 1.019455 3.590873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088159 0.000000 3 H 1.077930 1.769667 0.000000 4 C 1.480736 2.108479 2.102396 0.000000 5 H 2.088784 2.992734 2.421611 1.076139 0.000000 6 H 2.118111 2.426947 3.011461 1.092927 1.772881 7 C 1.488419 2.134163 2.146069 2.353598 2.540643 8 H 2.202393 2.897255 2.948547 2.389828 2.325699 9 C 2.356682 2.546729 2.598461 1.483333 2.184973 10 H 2.562672 2.292956 2.796155 2.218016 3.117611 11 C 3.552647 3.863980 3.649804 2.422133 2.675080 12 H 4.384163 4.522354 4.411226 3.386637 3.728156 13 H 3.933454 4.473594 4.010504 2.652404 2.471650 14 C 2.545768 2.871605 2.848322 3.745295 3.929899 15 H 2.832229 2.933223 2.862482 4.239485 4.537411 16 H 3.503736 3.849612 3.849868 4.543125 4.605029 6 7 8 9 10 6 H 0.000000 7 C 2.584723 0.000000 8 H 2.326080 1.099561 0.000000 9 C 2.084009 3.647688 3.854570 0.000000 10 H 2.637509 3.968008 4.370964 1.088374 0.000000 11 C 2.914044 4.731282 4.759774 1.322280 2.105392 12 H 3.806831 5.664321 5.760906 2.056362 2.402338 13 H 3.130570 4.883645 4.727530 2.100791 3.073352 14 C 3.997369 1.469915 2.289689 4.891888 5.026084 15 H 4.623113 2.271933 3.261881 5.144257 5.100017 16 H 4.661679 2.189969 2.620189 5.803447 5.999318 11 12 13 14 15 11 C 0.000000 12 H 1.060689 0.000000 13 H 1.078763 1.845673 0.000000 14 C 6.041704 6.919607 6.250072 0.000000 15 H 6.344944 7.126040 6.675806 1.089780 0.000000 16 H 6.907865 7.829421 7.023384 1.061767 1.830996 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544864 0.437621 -0.031781 2 1 0 0.545471 1.192734 0.751734 3 1 0 0.462348 0.916046 -0.994192 4 6 0 -0.604102 -0.475127 0.166580 5 1 0 -0.570309 -1.237197 -0.592487 6 1 0 -0.544108 -0.938096 1.154785 7 6 0 1.747153 -0.433887 0.070031 8 1 0 1.555243 -1.487913 0.317483 9 6 0 -1.802941 0.398405 0.168784 10 1 0 -1.739747 1.362347 0.670162 11 6 0 -2.961980 -0.093389 -0.235186 12 1 0 -3.838286 0.490863 -0.109503 13 1 0 -3.029376 -1.041108 -0.746083 14 6 0 3.073511 0.163675 -0.140551 15 1 0 3.245719 1.209545 -0.393769 16 1 0 3.934011 -0.451009 -0.045401 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3009519 1.3832773 1.3278896 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2213642339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000695 0.000569 0.002695 Ang= 0.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722269. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.641888674 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014918808 -0.016832173 0.014493932 2 1 -0.002605826 0.002952950 0.003067504 3 1 -0.004645957 0.003039691 -0.000009151 4 6 0.001718768 -0.002553625 -0.029037744 5 1 0.011763961 0.004527049 -0.002114709 6 1 -0.001753459 0.002901635 0.005498854 7 6 -0.154238005 0.005396101 0.031133183 8 1 -0.023877803 0.005365932 -0.002139262 9 6 0.051010152 -0.002537445 -0.001242084 10 1 0.004465639 0.002017923 0.009896177 11 6 -0.015964579 0.008563641 -0.007887500 12 1 0.010567589 0.007943652 -0.005437059 13 1 0.000789360 -0.003663208 -0.005764393 14 6 0.126271227 -0.008725494 -0.019243272 15 1 0.015615934 -0.004451790 0.001240071 16 1 -0.004198193 -0.003944840 0.007545452 ------------------------------------------------------------------- Cartesian Forces: Max 0.154238005 RMS 0.031404924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.136928045 RMS 0.022552929 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 13 ITU= 0 0 0 -1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00237 0.00385 0.01333 0.02638 Eigenvalues --- 0.02681 0.02820 0.04067 0.04810 0.04853 Eigenvalues --- 0.05600 0.06856 0.07740 0.08095 0.09451 Eigenvalues --- 0.11908 0.12536 0.15167 0.15911 0.15965 Eigenvalues --- 0.15998 0.16113 0.17035 0.20746 0.21888 Eigenvalues --- 0.21973 0.25533 0.27816 0.29320 0.36069 Eigenvalues --- 0.36984 0.37174 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37254 0.37404 0.42434 Eigenvalues --- 0.53572 0.59395 RFO step: Lambda=-8.22920139D-04 EMin= 1.51317668D-03 Quartic linear search produced a step of -0.91439. Iteration 1 RMS(Cart)= 0.15311826 RMS(Int)= 0.01573616 Iteration 2 RMS(Cart)= 0.02159890 RMS(Int)= 0.00037013 Iteration 3 RMS(Cart)= 0.00020483 RMS(Int)= 0.00032514 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00032514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05632 -0.00272 -0.00007 -0.00001 -0.00007 2.05625 R2 2.03699 0.00396 0.01743 -0.00058 0.01685 2.05384 R3 2.79818 0.05994 0.12541 0.00451 0.12992 2.92810 R4 2.81270 0.03110 0.04983 0.00049 0.05032 2.86302 R5 2.03361 0.00413 0.01826 0.00030 0.01856 2.05217 R6 2.06533 -0.00362 -0.00738 0.00028 -0.00710 2.05824 R7 2.80309 0.03053 0.06242 -0.00815 0.05428 2.85737 R8 2.07787 -0.02047 -0.04084 -0.00025 -0.04109 2.03678 R9 2.77774 -0.13693 -0.27278 0.00068 -0.27210 2.50564 R10 2.05673 -0.01088 -0.01959 0.00054 -0.01905 2.03768 R11 2.49875 0.00121 -0.00791 -0.00102 -0.00893 2.48982 R12 2.00441 0.01115 0.02545 0.00004 0.02549 2.02990 R13 2.03857 -0.00479 -0.00543 -0.00060 -0.00603 2.03253 R14 2.05938 -0.01364 -0.02614 -0.00052 -0.02666 2.03273 R15 2.00645 0.00938 0.02154 0.00014 0.02167 2.02812 A1 1.91232 0.00481 -0.04632 0.00050 -0.04561 1.86671 A2 1.90893 -0.00978 -0.01258 0.00065 -0.01187 1.89707 A3 1.93544 -0.01397 -0.02723 -0.00020 -0.02716 1.90828 A4 1.91112 -0.01145 -0.00875 -0.00234 -0.01120 1.89992 A5 1.96360 -0.01538 -0.05233 0.00159 -0.05035 1.91326 A6 1.83039 0.04683 0.14519 -0.00030 0.14503 1.97542 A7 1.89406 -0.00614 0.00969 0.00390 0.01320 1.90726 A8 1.91734 -0.01258 -0.02254 -0.00124 -0.02230 1.89503 A9 1.83829 0.04444 0.14298 0.00065 0.14411 1.98240 A10 1.91354 0.00463 -0.04645 0.00438 -0.04234 1.87120 A11 2.03025 -0.02320 -0.12273 0.00113 -0.12211 1.90813 A12 1.86762 -0.00632 0.03751 -0.00921 0.02894 1.89655 A13 2.02160 0.00287 0.00610 0.00196 0.00806 2.02966 A14 2.07264 0.02245 0.10594 -0.00141 0.10452 2.17716 A15 2.18881 -0.02532 -0.11207 -0.00052 -0.11260 2.07622 A16 2.06613 -0.01509 -0.04555 -0.00332 -0.04901 2.01713 A17 2.08168 0.02978 0.10928 0.00209 0.11124 2.19292 A18 2.11886 -0.01347 -0.06003 0.00360 -0.05656 2.06230 A19 2.07500 0.01000 0.04953 -0.00025 0.04992 2.12492 A20 2.12492 -0.00250 0.00589 -0.00031 0.00622 2.13114 A21 2.08107 -0.00735 -0.05699 0.00006 -0.05628 2.02478 A22 2.17247 -0.01308 -0.03931 -0.00068 -0.03999 2.13248 A23 2.07499 0.00785 0.04640 -0.00099 0.04541 2.12040 A24 2.03572 0.00523 -0.00711 0.00167 -0.00544 2.03029 D1 -3.10470 -0.00335 -0.02728 -0.01637 -0.04353 3.13496 D2 -1.01283 -0.00892 -0.09040 -0.00939 -0.09976 -1.11259 D3 0.99296 0.00117 0.02671 -0.02035 0.00637 0.99934 D4 1.08277 0.00376 0.04083 -0.01595 0.02481 1.10759 D5 -3.10854 -0.00181 -0.02229 -0.00898 -0.03142 -3.13997 D6 -1.10275 0.00827 0.09482 -0.01993 0.07471 -1.02804 D7 -1.02809 0.00113 0.01987 -0.01645 0.00357 -1.02452 D8 1.06378 -0.00444 -0.04325 -0.00947 -0.05266 1.01112 D9 3.06957 0.00565 0.07386 -0.02042 0.05348 3.12304 D10 1.99730 0.00766 0.00329 -0.01846 -0.01503 1.98228 D11 -1.12792 0.00746 0.00707 -0.02016 -0.01301 -1.14093 D12 -2.13726 -0.00762 -0.10548 -0.01680 -0.12250 -2.25976 D13 1.02071 -0.00782 -0.10170 -0.01851 -0.12049 0.90022 D14 -0.06138 -0.00058 -0.05495 -0.01895 -0.07374 -0.13512 D15 3.09658 -0.00078 -0.05118 -0.02066 -0.07173 3.02485 D16 -0.68907 0.00403 -0.11985 -0.08313 -0.20231 -0.89138 D17 2.64395 -0.00139 -0.13581 -0.09718 -0.23229 2.41166 D18 -2.78702 -0.00667 -0.15026 -0.08924 -0.23950 -3.02652 D19 0.54599 -0.01209 -0.16622 -0.10329 -0.26948 0.27652 D20 1.35085 0.00813 -0.04193 -0.08850 -0.13115 1.21970 D21 -1.59932 0.00271 -0.05788 -0.10255 -0.16113 -1.76045 D22 -0.02755 0.00068 0.01461 -0.00132 0.01325 -0.01430 D23 3.11619 0.00083 0.00411 0.00007 0.00414 3.12033 D24 3.13212 0.00011 0.01720 -0.00323 0.01401 -3.13706 D25 -0.00732 0.00026 0.00670 -0.00184 0.00490 -0.00242 D26 2.99939 0.00460 -0.03294 0.01618 -0.01675 2.98264 D27 -0.21404 0.00678 0.12348 0.00809 0.13162 -0.08242 D28 0.05519 -0.00101 -0.05136 0.00248 -0.04893 0.00626 D29 3.12495 0.00117 0.10507 -0.00562 0.09944 -3.05880 Item Value Threshold Converged? Maximum Force 0.136928 0.000450 NO RMS Force 0.022553 0.000300 NO Maximum Displacement 0.519643 0.001800 NO RMS Displacement 0.155656 0.001200 NO Predicted change in Energy=-1.014969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.726225 2.204928 1.251594 2 1 0 -3.184948 1.819985 0.343080 3 1 0 -2.958173 3.265682 1.298854 4 6 0 -1.190139 2.032482 1.143876 5 1 0 -0.721856 2.420156 2.043729 6 1 0 -0.962992 0.968375 1.095152 7 6 0 -3.322825 1.499693 2.452460 8 1 0 -2.656747 0.863268 3.011917 9 6 0 -0.588512 2.711590 -0.065739 10 1 0 -1.057539 2.482745 -1.009329 11 6 0 0.535178 3.399377 -0.080501 12 1 0 0.980624 3.734681 -0.998653 13 1 0 1.095382 3.598424 0.815826 14 6 0 -4.588251 1.599390 2.835654 15 1 0 -5.298229 2.215791 2.313109 16 1 0 -4.960743 1.060303 3.685639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088120 0.000000 3 H 1.086846 1.747848 0.000000 4 C 1.549485 2.160021 2.161191 0.000000 5 H 2.165940 3.052741 2.504169 1.085962 0.000000 6 H 2.159289 2.495584 3.049567 1.089171 1.750889 7 C 1.515046 2.138008 2.140676 2.558243 2.789148 8 H 2.214410 2.883920 2.965980 2.647183 2.665537 9 C 2.561618 2.775530 2.790058 1.512054 2.133675 10 H 2.823733 2.606555 3.090811 2.203771 3.072094 11 C 3.719938 4.063648 3.758190 2.518773 2.655440 12 H 4.598314 4.776850 4.583953 3.492867 3.725923 13 H 4.091015 4.659137 4.095771 2.789873 2.489662 14 C 2.518544 2.868945 2.792032 3.820583 4.031105 15 H 2.782469 2.916099 2.758051 4.275174 4.588847 16 H 3.496828 3.860474 3.817161 4.650069 4.744810 6 7 8 9 10 6 H 0.000000 7 C 2.773696 0.000000 8 H 2.560047 1.077817 0.000000 9 C 2.127604 3.909793 4.143169 0.000000 10 H 2.594435 4.252280 4.620669 1.078294 0.000000 11 C 3.088114 4.990879 5.116960 1.317554 2.059049 12 H 3.976697 5.951892 6.128633 2.092662 2.391980 13 H 3.351430 5.157886 5.136376 2.097411 3.034963 14 C 4.070630 1.325927 2.074525 5.064877 5.294350 15 H 4.672659 2.105811 3.048784 5.299638 5.393821 16 H 4.764565 2.096800 2.408552 5.992994 6.269055 11 12 13 14 15 11 C 0.000000 12 H 1.074176 0.000000 13 H 1.075570 1.823203 0.000000 14 C 6.163882 7.090399 6.354489 0.000000 15 H 6.415519 7.259393 6.710573 1.075673 0.000000 16 H 7.061177 8.024632 7.166207 1.073237 1.825619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615648 0.425140 0.027188 2 1 0 0.636650 1.197368 0.793496 3 1 0 0.526509 0.931289 -0.930465 4 6 0 -0.638962 -0.457498 0.245841 5 1 0 -0.672913 -1.228030 -0.518646 6 1 0 -0.545709 -0.961081 1.207091 7 6 0 1.911298 -0.358992 0.069550 8 1 0 1.834931 -1.391357 0.369682 9 6 0 -1.935711 0.320011 0.230672 10 1 0 -1.968549 1.183026 0.876307 11 6 0 -3.052492 -0.060819 -0.355602 12 1 0 -3.976415 0.467073 -0.208799 13 1 0 -3.109318 -0.954356 -0.951600 14 6 0 3.106460 0.140559 -0.213501 15 1 0 3.242965 1.164332 -0.514046 16 1 0 3.994407 -0.458678 -0.147908 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3898352 1.2766941 1.2461221 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8608079550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.012626 0.000323 -0.000502 Ang= -1.45 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.012567 -0.000263 -0.003200 Ang= -1.49 deg. Keep R1 ints in memory in canonical form, NReq=4721954. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687082475 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000906868 0.004791713 -0.005310157 2 1 0.000616438 0.000034241 0.000841867 3 1 0.000385783 -0.001125184 -0.000285663 4 6 -0.000796379 0.003637082 0.005372487 5 1 -0.000325004 -0.000605952 0.000090689 6 1 -0.000522857 0.000991540 -0.000956124 7 6 -0.011007893 -0.002038780 0.005182822 8 1 -0.000400805 0.000469745 -0.000607340 9 6 0.004797157 -0.009529515 -0.006027196 10 1 -0.003404365 0.002199825 0.001438963 11 6 0.001056727 -0.002675167 0.003072045 12 1 -0.002620004 0.002912012 0.000653664 13 1 -0.001470455 0.001299204 0.000061181 14 6 0.011812928 -0.000632434 -0.003778452 15 1 0.000796875 -0.000036511 0.000080049 16 1 0.000174986 0.000308182 0.000171167 ------------------------------------------------------------------- Cartesian Forces: Max 0.011812928 RMS 0.003576235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013247938 RMS 0.002286171 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 DE= -1.02D-03 DEPred=-1.01D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 7.1352D-01 6.6885D-01 Trust test= 1.01D+00 RLast= 2.23D-01 DXMaxT set to 6.69D-01 ITU= 1 0 0 0 -1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00236 0.00384 0.01244 0.02642 Eigenvalues --- 0.02682 0.02846 0.03866 0.03947 0.04292 Eigenvalues --- 0.05223 0.05390 0.07351 0.09322 0.09929 Eigenvalues --- 0.12832 0.13190 0.15110 0.15668 0.15913 Eigenvalues --- 0.15997 0.16006 0.16825 0.20868 0.21954 Eigenvalues --- 0.22065 0.24253 0.27229 0.28770 0.31174 Eigenvalues --- 0.36573 0.37154 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37242 0.37350 0.37602 Eigenvalues --- 0.53470 0.90091 RFO step: Lambda=-1.33430346D-03 EMin= 1.46449573D-03 Quartic linear search produced a step of 0.50356. Iteration 1 RMS(Cart)= 0.03174214 RMS(Int)= 0.00051510 Iteration 2 RMS(Cart)= 0.00074899 RMS(Int)= 0.00017512 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00017512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05625 -0.00097 0.00000 -0.00108 -0.00108 2.05517 R2 2.05384 -0.00119 -0.00112 -0.00167 -0.00279 2.05106 R3 2.92810 -0.00332 -0.00364 -0.00940 -0.01304 2.91506 R4 2.86302 0.00119 -0.00210 -0.00048 -0.00258 2.86044 R5 2.05217 -0.00028 -0.00071 -0.00111 -0.00181 2.05036 R6 2.05824 -0.00103 0.00049 -0.00042 0.00008 2.05831 R7 2.85737 -0.00261 -0.00705 -0.00492 -0.01197 2.84540 R8 2.03678 -0.00084 0.00180 -0.00131 0.00049 2.03726 R9 2.50564 -0.01325 0.01320 -0.02067 -0.00747 2.49817 R10 2.03768 -0.00025 0.00120 -0.00041 0.00079 2.03847 R11 2.48982 -0.00183 -0.00014 -0.00226 -0.00240 2.48742 R12 2.02990 -0.00074 -0.00118 -0.00115 -0.00233 2.02757 R13 2.03253 -0.00047 -0.00005 -0.00071 -0.00075 2.03178 R14 2.03273 -0.00059 0.00097 -0.00093 0.00004 2.03277 R15 2.02812 -0.00008 -0.00095 -0.00032 -0.00126 2.02686 A1 1.86671 -0.00038 0.00254 0.01018 0.01267 1.87938 A2 1.89707 0.00115 0.00095 0.00037 0.00128 1.89834 A3 1.90828 0.00094 0.00132 0.00192 0.00314 1.91142 A4 1.89992 0.00066 -0.00082 -0.00003 -0.00085 1.89907 A5 1.91326 0.00146 0.00347 0.00377 0.00713 1.92039 A6 1.97542 -0.00367 -0.00693 -0.01484 -0.02183 1.95360 A7 1.90726 0.00087 0.00131 0.00095 0.00239 1.90965 A8 1.89503 0.00159 0.00118 -0.00294 -0.00208 1.89295 A9 1.98240 -0.00482 -0.00617 -0.01828 -0.02459 1.95780 A10 1.87120 -0.00043 0.00426 0.00994 0.01420 1.88541 A11 1.90813 0.00224 0.00610 0.01184 0.01798 1.92612 A12 1.89655 0.00076 -0.00608 -0.00005 -0.00642 1.89014 A13 2.02966 0.00015 0.00070 0.00005 0.00074 2.03041 A14 2.17716 -0.00069 -0.00571 -0.00223 -0.00794 2.16922 A15 2.07622 0.00054 0.00502 0.00225 0.00727 2.08348 A16 2.01713 0.00011 0.00040 0.00099 0.00099 2.01812 A17 2.19292 -0.00331 -0.00417 -0.00653 -0.01108 2.18183 A18 2.06230 0.00370 0.00458 0.01182 0.01602 2.07832 A19 2.12492 -0.00017 -0.00214 -0.00055 -0.00331 2.12160 A20 2.13114 -0.00015 -0.00011 -0.00104 -0.00178 2.12936 A21 2.02478 0.00063 0.00304 0.00499 0.00740 2.03218 A22 2.13248 -0.00064 0.00151 -0.00175 -0.00025 2.13223 A23 2.12040 0.00026 -0.00268 -0.00073 -0.00341 2.11699 A24 2.03029 0.00039 0.00118 0.00250 0.00367 2.03396 D1 3.13496 0.00004 -0.00690 -0.01362 -0.02053 3.11444 D2 -1.11259 0.00090 -0.00045 -0.00287 -0.00338 -1.11597 D3 0.99934 -0.00017 -0.01150 -0.01699 -0.02848 0.97086 D4 1.10759 -0.00049 -0.00999 -0.02591 -0.03586 1.07173 D5 -3.13997 0.00037 -0.00355 -0.01516 -0.01871 3.12451 D6 -1.02804 -0.00070 -0.01460 -0.02928 -0.04381 -1.07185 D7 -1.02452 -0.00037 -0.00914 -0.02073 -0.02988 -1.05439 D8 1.01112 0.00049 -0.00270 -0.00998 -0.01273 0.99839 D9 3.12304 -0.00058 -0.01375 -0.02410 -0.03783 3.08522 D10 1.98228 -0.00055 -0.00938 0.00006 -0.00935 1.97293 D11 -1.14093 -0.00093 -0.01044 -0.00391 -0.01437 -1.15530 D12 -2.25976 0.00037 -0.00360 0.01563 0.01208 -2.24769 D13 0.90022 -0.00001 -0.00466 0.01167 0.00705 0.90727 D14 -0.13512 -0.00023 -0.00687 0.00817 0.00127 -0.13385 D15 3.02485 -0.00061 -0.00794 0.00421 -0.00375 3.02110 D16 -0.89138 0.00158 -0.03587 0.05734 0.02123 -0.87015 D17 2.41166 -0.00251 -0.04218 0.00985 -0.03240 2.37926 D18 -3.02652 0.00214 -0.03785 0.06000 0.02213 -3.00439 D19 0.27652 -0.00196 -0.04416 0.01252 -0.03150 0.24502 D20 1.21970 0.00098 -0.04295 0.04157 -0.00137 1.21833 D21 -1.76045 -0.00312 -0.04926 -0.00592 -0.05500 -1.81545 D22 -0.01430 0.00001 -0.00137 -0.00019 -0.00156 -0.01586 D23 3.12033 0.00052 -0.00018 0.00326 0.00309 3.12342 D24 -3.13706 -0.00037 -0.00242 -0.00423 -0.00666 3.13947 D25 -0.00242 0.00014 -0.00122 -0.00078 -0.00201 -0.00443 D26 2.98264 0.00527 0.00971 0.06173 0.07157 3.05422 D27 -0.08242 0.00035 -0.00173 0.00625 0.00466 -0.07776 D28 0.00626 0.00140 0.00365 0.01409 0.01760 0.02386 D29 -3.05880 -0.00352 -0.00779 -0.04139 -0.04931 -3.10811 Item Value Threshold Converged? Maximum Force 0.013248 0.000450 NO RMS Force 0.002286 0.000300 NO Maximum Displacement 0.101463 0.001800 NO RMS Displacement 0.032057 0.001200 NO Predicted change in Energy=-8.078527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.711525 2.219342 1.248062 2 1 0 -3.162953 1.845504 0.331971 3 1 0 -2.925230 3.281591 1.311226 4 6 0 -1.183716 2.023523 1.164275 5 1 0 -0.719723 2.418376 2.062067 6 1 0 -0.974911 0.955483 1.118756 7 6 0 -3.309549 1.498574 2.437215 8 1 0 -2.645895 0.851046 2.987229 9 6 0 -0.593786 2.673081 -0.059347 10 1 0 -1.083109 2.441477 -0.992374 11 6 0 0.513287 3.384898 -0.077013 12 1 0 0.926932 3.757213 -0.994337 13 1 0 1.055728 3.617242 0.821745 14 6 0 -4.571237 1.607336 2.816597 15 1 0 -5.271409 2.241363 2.301921 16 1 0 -4.948897 1.060821 3.658676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087550 0.000000 3 H 1.085372 1.754366 0.000000 4 C 1.542584 2.154483 2.153415 0.000000 5 H 2.160901 3.048079 2.484585 1.085002 0.000000 6 H 2.151718 2.489718 3.041639 1.089212 1.759265 7 C 1.513679 2.138669 2.143526 2.532807 2.773800 8 H 2.213875 2.882133 2.965563 2.614542 2.650016 9 C 2.529825 2.727385 2.772072 1.505720 2.140358 10 H 2.778603 2.536695 3.066882 2.199077 3.076067 11 C 3.676106 4.006462 3.709619 2.504787 2.651442 12 H 4.542222 4.705410 4.514531 3.481397 3.720963 13 H 4.040801 4.601761 4.024957 2.769906 2.475461 14 C 2.508661 2.865895 2.789017 3.791923 4.007651 15 H 2.768413 2.912558 2.751020 4.248638 4.561437 16 H 3.486984 3.856460 3.812817 4.617945 4.719961 6 7 8 9 10 6 H 0.000000 7 C 2.735656 0.000000 8 H 2.508842 1.078074 0.000000 9 C 2.117387 3.871389 4.100315 0.000000 10 H 2.583942 4.196210 4.561689 1.078710 0.000000 11 C 3.089767 4.949104 5.078427 1.316285 2.067948 12 H 3.991474 5.901252 6.088002 2.088572 2.402380 13 H 3.361053 5.114112 5.103252 2.094914 3.041065 14 C 4.030030 1.321975 2.075580 5.022647 5.231738 15 H 4.638239 2.102127 3.048927 5.257578 5.332380 16 H 4.717505 2.090707 2.408042 5.948955 6.203450 11 12 13 14 15 11 C 0.000000 12 H 1.072942 0.000000 13 H 1.075171 1.826016 0.000000 14 C 6.114335 7.026739 6.299357 0.000000 15 H 6.358436 7.182100 6.642035 1.075696 0.000000 16 H 7.013712 7.965327 7.116108 1.072568 1.827150 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599370 0.426556 0.020587 2 1 0 0.606942 1.190267 0.794830 3 1 0 0.504654 0.928788 -0.936922 4 6 0 -0.630606 -0.480512 0.230235 5 1 0 -0.663645 -1.230186 -0.553428 6 1 0 -0.521301 -0.994719 1.184187 7 6 0 1.894045 -0.356151 0.069670 8 1 0 1.816912 -1.390057 0.365192 9 6 0 -1.916056 0.303016 0.260138 10 1 0 -1.926519 1.157389 0.918585 11 6 0 -3.027071 -0.045040 -0.353955 12 1 0 -3.935022 0.513370 -0.231452 13 1 0 -3.077439 -0.905700 -0.996388 14 6 0 3.082370 0.151778 -0.208739 15 1 0 3.210986 1.176478 -0.509686 16 1 0 3.972121 -0.443506 -0.142531 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1904540 1.2988367 1.2675364 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.8148041357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.010772 -0.000172 -0.000314 Ang= -1.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722136. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688023719 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001581382 0.001172406 -0.000960193 2 1 0.000063656 0.000635056 0.000810341 3 1 -0.000834066 -0.000612863 -0.000685139 4 6 -0.001585239 0.000595993 -0.000174888 5 1 0.000829283 -0.000747339 -0.000481983 6 1 -0.000215397 0.000822807 0.001050505 7 6 -0.010101275 -0.000314192 0.003334898 8 1 -0.000966130 0.000472443 -0.000847573 9 6 0.006487840 -0.005286258 -0.003706626 10 1 -0.001361481 0.001439539 0.001507329 11 6 -0.001090823 0.001767915 0.000784384 12 1 -0.000252963 0.001442820 0.000106097 13 1 -0.000239524 -0.000096947 -0.000378948 14 6 0.007877087 -0.001150447 -0.001068772 15 1 0.000620350 -0.000363421 0.000164034 16 1 -0.000812699 0.000222487 0.000546536 ------------------------------------------------------------------- Cartesian Forces: Max 0.010101275 RMS 0.002466761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007543331 RMS 0.001383575 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 16 DE= -9.41D-04 DEPred=-8.08D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.1249D+00 4.7072D-01 Trust test= 1.17D+00 RLast= 1.57D-01 DXMaxT set to 6.69D-01 ITU= 1 1 0 0 0 -1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00131 0.00242 0.00376 0.01248 0.02558 Eigenvalues --- 0.02681 0.02757 0.03978 0.04057 0.04125 Eigenvalues --- 0.04666 0.05374 0.07284 0.09136 0.09786 Eigenvalues --- 0.12687 0.13327 0.15251 0.15402 0.15932 Eigenvalues --- 0.16002 0.16050 0.16763 0.20842 0.21919 Eigenvalues --- 0.22028 0.24015 0.27918 0.28439 0.35774 Eigenvalues --- 0.36517 0.37178 0.37224 0.37230 0.37230 Eigenvalues --- 0.37232 0.37236 0.37239 0.37330 0.40261 Eigenvalues --- 0.53599 0.94312 RFO step: Lambda=-7.39029041D-04 EMin= 1.30982645D-03 Quartic linear search produced a step of 0.19926. Iteration 1 RMS(Cart)= 0.08988120 RMS(Int)= 0.00352853 Iteration 2 RMS(Cart)= 0.00529876 RMS(Int)= 0.00007363 Iteration 3 RMS(Cart)= 0.00001127 RMS(Int)= 0.00007288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05517 -0.00093 -0.00021 -0.00117 -0.00138 2.05379 R2 2.05106 -0.00048 -0.00055 -0.00151 -0.00206 2.04899 R3 2.91506 0.00263 -0.00260 0.00293 0.00033 2.91539 R4 2.86044 0.00355 -0.00051 0.00390 0.00338 2.86382 R5 2.05036 -0.00032 -0.00036 -0.00164 -0.00200 2.04836 R6 2.05831 -0.00089 0.00002 -0.00039 -0.00038 2.05794 R7 2.84540 0.00244 -0.00239 -0.00025 -0.00264 2.84276 R8 2.03726 -0.00131 0.00010 0.00026 0.00036 2.03762 R9 2.49817 -0.00754 -0.00149 0.00603 0.00454 2.50271 R10 2.03847 -0.00100 0.00016 -0.00033 -0.00017 2.03830 R11 2.48742 0.00035 -0.00048 0.00197 0.00149 2.48891 R12 2.02757 0.00031 -0.00046 -0.00017 -0.00064 2.02693 R13 2.03178 -0.00046 -0.00015 -0.00047 -0.00062 2.03116 R14 2.03277 -0.00070 0.00001 0.00040 0.00040 2.03317 R15 2.02686 0.00060 -0.00025 0.00019 -0.00006 2.02680 A1 1.87938 -0.00021 0.00253 0.00073 0.00325 1.88263 A2 1.89834 -0.00016 0.00025 -0.00002 0.00022 1.89857 A3 1.91142 -0.00072 0.00063 -0.00107 -0.00046 1.91096 A4 1.89907 -0.00024 -0.00017 0.00043 0.00026 1.89933 A5 1.92039 -0.00078 0.00142 -0.00047 0.00093 1.92132 A6 1.95360 0.00203 -0.00435 0.00043 -0.00394 1.94966 A7 1.90965 0.00025 0.00048 -0.00038 0.00013 1.90978 A8 1.89295 0.00000 -0.00042 0.00060 0.00012 1.89307 A9 1.95780 0.00044 -0.00490 -0.00330 -0.00823 1.94958 A10 1.88541 -0.00048 0.00283 0.00161 0.00444 1.88984 A11 1.92612 -0.00078 0.00358 0.00083 0.00441 1.93053 A12 1.89014 0.00054 -0.00128 0.00083 -0.00052 1.88962 A13 2.03041 -0.00078 0.00015 -0.00477 -0.00463 2.02578 A14 2.16922 0.00173 -0.00158 0.00130 -0.00028 2.16894 A15 2.08348 -0.00095 0.00145 0.00350 0.00494 2.08843 A16 2.01812 -0.00090 0.00020 -0.00237 -0.00247 2.01565 A17 2.18183 0.00026 -0.00221 0.00111 -0.00139 2.18044 A18 2.07832 0.00087 0.00319 0.00387 0.00678 2.08511 A19 2.12160 0.00065 -0.00066 0.00069 -0.00009 2.12151 A20 2.12936 -0.00033 -0.00035 -0.00205 -0.00253 2.12683 A21 2.03218 -0.00031 0.00147 0.00129 0.00264 2.03483 A22 2.13223 -0.00083 -0.00005 0.00075 0.00070 2.13293 A23 2.11699 0.00117 -0.00068 0.00197 0.00129 2.11828 A24 2.03396 -0.00034 0.00073 -0.00271 -0.00198 2.03198 D1 3.11444 -0.00023 -0.00409 0.00348 -0.00061 3.11383 D2 -1.11597 -0.00066 -0.00067 0.00555 0.00486 -1.11111 D3 0.97086 0.00029 -0.00567 0.00494 -0.00073 0.97013 D4 1.07173 0.00024 -0.00715 0.00238 -0.00476 1.06697 D5 3.12451 -0.00019 -0.00373 0.00444 0.00071 3.12521 D6 -1.07185 0.00076 -0.00873 0.00384 -0.00488 -1.07673 D7 -1.05439 0.00006 -0.00595 0.00240 -0.00355 -1.05795 D8 0.99839 -0.00037 -0.00254 0.00446 0.00191 1.00030 D9 3.08522 0.00058 -0.00754 0.00386 -0.00367 3.08154 D10 1.97293 0.00037 -0.00186 -0.04218 -0.04405 1.92888 D11 -1.15530 0.00014 -0.00286 -0.04492 -0.04779 -1.20309 D12 -2.24769 -0.00078 0.00241 -0.04222 -0.03981 -2.28750 D13 0.90727 -0.00101 0.00141 -0.04496 -0.04354 0.86373 D14 -0.13385 -0.00026 0.00025 -0.04171 -0.04146 -0.17532 D15 3.02110 -0.00050 -0.00075 -0.04445 -0.04520 2.97591 D16 -0.87015 0.00061 0.00423 -0.13919 -0.13504 -1.00519 D17 2.37926 -0.00202 -0.00646 -0.16798 -0.17442 2.20484 D18 -3.00439 0.00054 0.00441 -0.13700 -0.13263 -3.13701 D19 0.24502 -0.00209 -0.00628 -0.16580 -0.17200 0.07302 D20 1.21833 0.00123 -0.00027 -0.13992 -0.14023 1.07810 D21 -1.81545 -0.00139 -0.01096 -0.16872 -0.17961 -1.99506 D22 -0.01586 0.00014 -0.00031 0.00030 0.00000 -0.01586 D23 3.12342 0.00038 0.00061 0.00172 0.00234 3.12576 D24 3.13947 -0.00010 -0.00133 -0.00246 -0.00379 3.13569 D25 -0.00443 0.00014 -0.00040 -0.00104 -0.00145 -0.00588 D26 3.05422 0.00248 0.01426 0.01246 0.02681 3.08102 D27 -0.07776 0.00130 0.00093 0.02195 0.02296 -0.05480 D28 0.02386 -0.00013 0.00351 -0.01689 -0.01347 0.01040 D29 -3.10811 -0.00131 -0.00983 -0.00740 -0.01732 -3.12543 Item Value Threshold Converged? Maximum Force 0.007543 0.000450 NO RMS Force 0.001384 0.000300 NO Maximum Displacement 0.284127 0.001800 NO RMS Displacement 0.089971 0.001200 NO Predicted change in Energy=-4.591889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.690268 2.205585 1.236292 2 1 0 -3.151307 1.855123 0.316623 3 1 0 -2.871124 3.271865 1.313750 4 6 0 -1.168909 1.963513 1.152797 5 1 0 -0.694798 2.335226 2.053900 6 1 0 -0.993208 0.890483 1.092099 7 6 0 -3.308362 1.485719 2.417985 8 1 0 -2.671114 0.783417 2.931149 9 6 0 -0.568960 2.609257 -0.066246 10 1 0 -0.987890 2.297866 -1.010152 11 6 0 0.450007 3.443661 -0.053371 12 1 0 0.870042 3.830705 -0.961252 13 1 0 0.906458 3.767596 0.864240 14 6 0 -4.554229 1.663003 2.830736 15 1 0 -5.223510 2.356600 2.352648 16 1 0 -4.948823 1.117250 3.665470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086817 0.000000 3 H 1.084280 1.754971 0.000000 4 C 1.542758 2.154261 2.152958 0.000000 5 H 2.160367 3.046812 2.482238 1.083945 0.000000 6 H 2.151812 2.487827 3.040835 1.089013 1.761077 7 C 1.515469 2.139357 2.144954 2.531057 2.772171 8 H 2.212571 2.866163 2.974619 2.609940 2.661485 9 C 2.521806 2.717319 2.764669 1.504324 2.141483 10 H 2.820127 2.576184 3.145753 2.196112 3.078264 11 C 3.613501 3.953456 3.595614 2.503311 2.641931 12 H 4.488432 4.659091 4.414097 3.480363 3.711647 13 H 3.938875 4.519169 3.836395 2.764982 2.455808 14 C 2.512170 2.885458 2.778944 3.790275 3.993816 15 H 2.772431 2.948034 2.729604 4.246640 4.538605 16 H 3.490910 3.871731 3.806546 4.617082 4.709284 6 7 8 9 10 6 H 0.000000 7 C 2.733536 0.000000 8 H 2.491774 1.078263 0.000000 9 C 2.115640 3.864979 4.091103 0.000000 10 H 2.529864 4.218565 4.545399 1.078621 0.000000 11 C 3.148601 4.905759 5.072047 1.317076 2.072637 12 H 4.041393 5.863212 6.080834 2.088946 2.409128 13 H 3.455203 5.038431 5.096711 2.093899 3.043354 14 C 4.037390 1.324379 2.080836 5.016999 5.279607 15 H 4.651230 2.104874 3.053571 5.251640 5.408544 16 H 4.724464 2.093586 2.416326 5.944325 6.240536 11 12 13 14 15 11 C 0.000000 12 H 1.072605 0.000000 13 H 1.074844 1.826946 0.000000 14 C 6.044104 6.964253 6.173777 0.000000 15 H 6.257749 7.091282 6.463959 1.075910 0.000000 16 H 6.956244 7.913823 7.011101 1.072535 1.826183 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579244 0.413310 0.087354 2 1 0 0.580761 1.096356 0.932705 3 1 0 0.465423 1.002183 -0.815938 4 6 0 -0.629648 -0.536197 0.218196 5 1 0 -0.657266 -1.204245 -0.634965 6 1 0 -0.501158 -1.136234 1.117860 7 6 0 1.888851 -0.348407 0.050430 8 1 0 1.832529 -1.399334 0.285017 9 6 0 -1.922800 0.222943 0.338433 10 1 0 -1.978865 0.916717 1.162423 11 6 0 -2.977832 0.041662 -0.428856 12 1 0 -3.892750 0.575559 -0.260445 13 1 0 -2.969211 -0.650680 -1.250974 14 6 0 3.061179 0.197286 -0.235656 15 1 0 3.163912 1.239877 -0.480672 16 1 0 3.962666 -0.383790 -0.234420 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9380415 1.3127963 1.2898308 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0583411908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998031 -0.062701 0.001033 -0.001574 Ang= -7.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722151. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688627735 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001019582 -0.000559761 0.000641760 2 1 -0.000150972 0.000638793 0.000331332 3 1 -0.001014746 -0.000120602 -0.000870568 4 6 -0.001770408 -0.000368827 -0.001911257 5 1 0.001117834 -0.000405620 -0.000192033 6 1 -0.000038987 0.000776552 0.001783127 7 6 -0.012395737 0.001586781 0.003669681 8 1 -0.001710918 0.000323816 -0.000636124 9 6 0.006903382 -0.001942400 -0.002166245 10 1 -0.000720155 0.001144710 0.001170616 11 6 -0.002288693 0.000134744 0.000072923 12 1 -0.000134070 0.001525222 -0.000080707 13 1 0.000273060 -0.000312625 -0.000391314 14 6 0.010563866 -0.001939053 -0.002000956 15 1 0.000935530 -0.000501926 0.000010532 16 1 -0.000588566 0.000020193 0.000569233 ------------------------------------------------------------------- Cartesian Forces: Max 0.012395737 RMS 0.002805344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011030993 RMS 0.001713100 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 DE= -6.04D-04 DEPred=-4.59D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 1.1249D+00 1.2052D+00 Trust test= 1.32D+00 RLast= 4.02D-01 DXMaxT set to 1.12D+00 ITU= 1 1 1 0 0 0 -1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.00244 0.00451 0.01256 0.01920 Eigenvalues --- 0.02682 0.02699 0.03347 0.04005 0.04093 Eigenvalues --- 0.04591 0.05378 0.07242 0.09082 0.09560 Eigenvalues --- 0.12649 0.13516 0.15252 0.15359 0.15936 Eigenvalues --- 0.16000 0.16047 0.16747 0.20772 0.21652 Eigenvalues --- 0.21997 0.24076 0.27941 0.28377 0.36213 Eigenvalues --- 0.36420 0.37203 0.37219 0.37229 0.37230 Eigenvalues --- 0.37232 0.37237 0.37244 0.37359 0.41817 Eigenvalues --- 0.53727 0.89856 RFO step: Lambda=-7.07790273D-04 EMin= 1.27330267D-03 Quartic linear search produced a step of 0.93623. Iteration 1 RMS(Cart)= 0.11540341 RMS(Int)= 0.00541639 Iteration 2 RMS(Cart)= 0.00825883 RMS(Int)= 0.00022296 Iteration 3 RMS(Cart)= 0.00002538 RMS(Int)= 0.00022202 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05379 -0.00042 -0.00130 -0.00060 -0.00190 2.05189 R2 2.04899 -0.00001 -0.00193 -0.00039 -0.00233 2.04666 R3 2.91539 0.00330 0.00031 0.00580 0.00611 2.92150 R4 2.86382 0.00280 0.00317 0.00541 0.00857 2.87239 R5 2.04836 0.00019 -0.00187 0.00045 -0.00142 2.04694 R6 2.05794 -0.00087 -0.00035 -0.00237 -0.00272 2.05521 R7 2.84276 0.00297 -0.00247 0.00577 0.00330 2.84606 R8 2.03762 -0.00152 0.00033 -0.00230 -0.00197 2.03565 R9 2.50271 -0.01103 0.00425 -0.01512 -0.01087 2.49185 R10 2.03830 -0.00108 -0.00016 -0.00218 -0.00234 2.03596 R11 2.48891 -0.00081 0.00140 -0.00323 -0.00183 2.48709 R12 2.02693 0.00057 -0.00060 0.00068 0.00008 2.02701 R13 2.03116 -0.00031 -0.00058 -0.00044 -0.00102 2.03015 R14 2.03317 -0.00091 0.00038 -0.00127 -0.00090 2.03228 R15 2.02680 0.00065 -0.00006 0.00099 0.00093 2.02773 A1 1.88263 -0.00022 0.00304 0.00012 0.00316 1.88579 A2 1.89857 -0.00029 0.00021 0.00174 0.00194 1.90050 A3 1.91096 -0.00091 -0.00044 -0.00190 -0.00234 1.90862 A4 1.89933 -0.00053 0.00024 -0.00224 -0.00200 1.89733 A5 1.92132 -0.00095 0.00087 -0.00144 -0.00057 1.92075 A6 1.94966 0.00282 -0.00368 0.00366 -0.00003 1.94963 A7 1.90978 0.00034 0.00012 0.00114 0.00125 1.91103 A8 1.89307 -0.00038 0.00011 -0.00045 -0.00033 1.89274 A9 1.94958 0.00106 -0.00770 -0.00688 -0.01460 1.93498 A10 1.88984 -0.00056 0.00415 -0.00039 0.00374 1.89358 A11 1.93053 -0.00130 0.00413 -0.00199 0.00209 1.93262 A12 1.88962 0.00081 -0.00049 0.00884 0.00831 1.89793 A13 2.02578 -0.00005 -0.00433 -0.00070 -0.00503 2.02075 A14 2.16894 0.00174 -0.00026 0.00248 0.00222 2.17116 A15 2.08843 -0.00168 0.00463 -0.00180 0.00283 2.09126 A16 2.01565 -0.00063 -0.00231 0.00055 -0.00274 2.01292 A17 2.18044 0.00070 -0.00131 -0.00304 -0.00533 2.17511 A18 2.08511 0.00004 0.00635 0.00467 0.01004 2.09515 A19 2.12151 0.00076 -0.00009 0.00148 0.00116 2.12267 A20 2.12683 -0.00017 -0.00237 -0.00108 -0.00367 2.12316 A21 2.03483 -0.00059 0.00248 -0.00023 0.00202 2.03684 A22 2.13293 -0.00105 0.00065 -0.00249 -0.00184 2.13109 A23 2.11828 0.00099 0.00121 0.00303 0.00423 2.12251 A24 2.03198 0.00005 -0.00186 -0.00054 -0.00240 2.02958 D1 3.11383 -0.00034 -0.00057 -0.00806 -0.00862 3.10520 D2 -1.11111 -0.00104 0.00455 -0.00814 -0.00361 -1.11472 D3 0.97013 0.00036 -0.00068 -0.00168 -0.00236 0.96777 D4 1.06697 0.00038 -0.00445 -0.00792 -0.01236 1.05461 D5 3.12521 -0.00032 0.00066 -0.00800 -0.00735 3.11787 D6 -1.07673 0.00108 -0.00457 -0.00154 -0.00610 -1.08283 D7 -1.05795 0.00012 -0.00333 -0.00696 -0.01027 -1.06822 D8 1.00030 -0.00058 0.00179 -0.00704 -0.00526 0.99504 D9 3.08154 0.00082 -0.00344 -0.00057 -0.00401 3.07753 D10 1.92888 0.00037 -0.04124 -0.06589 -0.10714 1.82174 D11 -1.20309 0.00027 -0.04474 -0.06450 -0.10924 -1.31232 D12 -2.28750 -0.00103 -0.03727 -0.06777 -0.10505 -2.39254 D13 0.86373 -0.00113 -0.04076 -0.06638 -0.10714 0.75659 D14 -0.17532 -0.00047 -0.03882 -0.06916 -0.10798 -0.28330 D15 2.97591 -0.00058 -0.04231 -0.06777 -0.11008 2.86583 D16 -1.00519 0.00056 -0.12643 0.01510 -0.11147 -1.11666 D17 2.20484 -0.00129 -0.16329 -0.02254 -0.18568 2.01917 D18 -3.13701 0.00031 -0.12417 0.01982 -0.10448 3.04170 D19 0.07302 -0.00154 -0.16103 -0.01782 -0.17869 -0.10567 D20 1.07810 0.00125 -0.13129 0.01608 -0.11538 0.96271 D21 -1.99506 -0.00060 -0.16815 -0.02156 -0.18959 -2.18465 D22 -0.01586 0.00012 0.00000 -0.00259 -0.00259 -0.01845 D23 3.12576 0.00022 0.00219 -0.00107 0.00113 3.12689 D24 3.13569 0.00000 -0.00355 -0.00117 -0.00472 3.13097 D25 -0.00588 0.00010 -0.00136 0.00036 -0.00100 -0.00688 D26 3.08102 0.00204 0.02510 0.05390 0.07921 -3.12295 D27 -0.05480 0.00132 0.02150 0.01629 0.03800 -0.01680 D28 0.01040 0.00014 -0.01261 0.01504 0.00222 0.01262 D29 -3.12543 -0.00058 -0.01621 -0.02257 -0.03899 3.11877 Item Value Threshold Converged? Maximum Force 0.011031 0.000450 NO RMS Force 0.001713 0.000300 NO Maximum Displacement 0.362545 0.001800 NO RMS Displacement 0.115184 0.001200 NO Predicted change in Energy=-5.772945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.662435 2.172852 1.211355 2 1 0 -3.117646 1.837899 0.284222 3 1 0 -2.817442 3.241533 1.294336 4 6 0 -1.142725 1.895353 1.151658 5 1 0 -0.672951 2.259442 2.057227 6 1 0 -0.991325 0.819979 1.092825 7 6 0 -3.318757 1.458634 2.381633 8 1 0 -2.741383 0.668364 2.831655 9 6 0 -0.527418 2.537901 -0.063568 10 1 0 -0.873030 2.158069 -1.010687 11 6 0 0.367362 3.502370 -0.027333 12 1 0 0.761924 3.937452 -0.924883 13 1 0 0.714607 3.914506 0.902022 14 6 0 -4.518294 1.742689 2.849825 15 1 0 -5.122083 2.529975 2.434879 16 1 0 -4.944398 1.199850 3.671501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085812 0.000000 3 H 1.083048 1.755176 0.000000 4 C 1.545990 2.157790 2.153424 0.000000 5 H 2.163571 3.049226 2.478981 1.083191 0.000000 6 H 2.153351 2.492236 3.039610 1.087571 1.761671 7 C 1.520005 2.140892 2.147617 2.537454 2.783311 8 H 2.212484 2.828215 2.998389 2.623661 2.722073 9 C 2.513362 2.705595 2.753763 1.506070 2.143943 10 H 2.853009 2.611053 3.204334 2.194878 3.076102 11 C 3.532936 3.874637 3.458008 2.500577 2.640551 12 H 4.404947 4.573961 4.268617 3.479925 3.710467 13 H 3.812277 4.402288 3.616929 2.754811 2.449296 14 C 2.512735 2.924585 2.749360 3.781738 3.960039 15 H 2.770274 3.020276 2.668056 4.229029 4.473319 16 H 3.493767 3.900998 3.787259 4.613681 4.687630 6 7 8 9 10 6 H 0.000000 7 C 2.736026 0.000000 8 H 2.471683 1.077222 0.000000 9 C 2.122195 3.864634 4.096233 0.000000 10 H 2.495845 4.240120 4.524771 1.077383 0.000000 11 C 3.208739 4.854631 5.086226 1.316109 2.076704 12 H 4.106540 5.807714 6.088651 2.088781 2.417982 13 H 3.538744 4.948594 5.119061 2.090462 3.043701 14 C 4.046968 1.318628 2.076515 5.004729 5.325790 15 H 4.667799 2.098236 3.048074 5.230033 5.483128 16 H 4.735045 2.091277 2.416835 5.937241 6.278304 11 12 13 14 15 11 C 0.000000 12 H 1.072648 0.000000 13 H 1.074307 1.827662 0.000000 14 C 5.936678 6.851723 5.991158 0.000000 15 H 6.094427 6.920298 6.191407 1.075435 0.000000 16 H 6.870063 7.821977 6.860300 1.073029 1.824839 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553318 0.324899 0.269230 2 1 0 0.534910 0.641211 1.307784 3 1 0 0.423451 1.202992 -0.351318 4 6 0 -0.629227 -0.638842 0.018479 5 1 0 -0.641892 -0.931850 -1.024253 6 1 0 -0.482073 -1.529315 0.625286 7 6 0 1.889317 -0.333969 -0.033121 8 1 0 1.875872 -1.408640 -0.105983 9 6 0 -1.935329 0.001890 0.408102 10 1 0 -2.040201 0.235223 1.454673 11 6 0 -2.909337 0.284282 -0.430770 12 1 0 -3.814546 0.757189 -0.102854 13 1 0 -2.823998 0.081850 -1.482376 14 6 0 3.022591 0.320185 -0.196073 15 1 0 3.076393 1.392843 -0.140656 16 1 0 3.944093 -0.192167 -0.395373 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3808048 1.3385706 1.3171820 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4542500748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979988 -0.199038 0.002142 -0.001737 Ang= -22.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722220. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689346515 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000657517 -0.002373830 0.003775089 2 1 -0.000074059 0.000346416 -0.000433593 3 1 -0.001377653 0.000421873 -0.001137553 4 6 -0.001952918 -0.001046732 -0.003591207 5 1 0.000967574 -0.000236533 0.000120393 6 1 0.000407254 0.000214121 0.001995434 7 6 -0.003899191 0.002425416 -0.000195794 8 1 -0.001438078 -0.000416524 -0.000403311 9 6 0.002996969 0.000379048 0.000663860 10 1 0.000459468 0.000398648 0.000142199 11 6 -0.003211948 0.001515737 -0.001032055 12 1 0.001152354 0.000251990 -0.000023483 13 1 0.001473436 -0.000642606 -0.000156943 14 6 0.003664344 -0.000842801 0.000161938 15 1 0.000450569 -0.000333035 -0.000124790 16 1 -0.000275639 -0.000061188 0.000239815 ------------------------------------------------------------------- Cartesian Forces: Max 0.003899191 RMS 0.001533000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003660669 RMS 0.000959720 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 DE= -7.19D-04 DEPred=-5.77D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.68D-01 DXNew= 1.8918D+00 1.4048D+00 Trust test= 1.25D+00 RLast= 4.68D-01 DXMaxT set to 1.40D+00 ITU= 1 1 1 1 0 0 0 -1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00243 0.00465 0.01261 0.02025 Eigenvalues --- 0.02682 0.02706 0.03708 0.04072 0.04129 Eigenvalues --- 0.04962 0.05413 0.07208 0.09015 0.09328 Eigenvalues --- 0.12671 0.13357 0.15232 0.15716 0.15939 Eigenvalues --- 0.15999 0.16045 0.16592 0.20962 0.21585 Eigenvalues --- 0.21985 0.24467 0.27952 0.28815 0.36191 Eigenvalues --- 0.36473 0.37205 0.37222 0.37229 0.37230 Eigenvalues --- 0.37233 0.37239 0.37252 0.37343 0.41478 Eigenvalues --- 0.53918 0.80545 RFO step: Lambda=-7.46299884D-04 EMin= 7.76317082D-04 Quartic linear search produced a step of 0.46477. Iteration 1 RMS(Cart)= 0.14131411 RMS(Int)= 0.00960427 Iteration 2 RMS(Cart)= 0.01370417 RMS(Int)= 0.00012829 Iteration 3 RMS(Cart)= 0.00010792 RMS(Int)= 0.00010505 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05189 0.00029 -0.00088 0.00089 0.00001 2.05190 R2 2.04666 0.00053 -0.00108 0.00062 -0.00046 2.04620 R3 2.92150 0.00218 0.00284 0.00344 0.00628 2.92778 R4 2.87239 0.00004 0.00398 -0.00255 0.00143 2.87382 R5 2.04694 0.00044 -0.00066 0.00076 0.00010 2.04703 R6 2.05521 -0.00026 -0.00127 -0.00058 -0.00184 2.05337 R7 2.84606 0.00231 0.00153 0.00209 0.00362 2.84968 R8 2.03565 -0.00063 -0.00091 -0.00049 -0.00140 2.03425 R9 2.49185 -0.00366 -0.00505 -0.00332 -0.00837 2.48347 R10 2.03596 -0.00041 -0.00109 -0.00026 -0.00135 2.03461 R11 2.48709 0.00039 -0.00085 0.00164 0.00079 2.48788 R12 2.02701 0.00055 0.00004 0.00082 0.00086 2.02787 R13 2.03015 0.00009 -0.00047 0.00036 -0.00011 2.03004 R14 2.03228 -0.00045 -0.00042 -0.00050 -0.00092 2.03136 R15 2.02773 0.00032 0.00043 0.00036 0.00079 2.02852 A1 1.88579 -0.00034 0.00147 -0.00183 -0.00036 1.88543 A2 1.90050 -0.00046 0.00090 -0.00220 -0.00129 1.89921 A3 1.90862 -0.00060 -0.00109 -0.00145 -0.00253 1.90608 A4 1.89733 -0.00028 -0.00093 0.00037 -0.00056 1.89677 A5 1.92075 -0.00086 -0.00026 0.00055 0.00028 1.92104 A6 1.94963 0.00246 -0.00001 0.00433 0.00432 1.95395 A7 1.91103 -0.00001 0.00058 -0.00084 -0.00027 1.91075 A8 1.89274 -0.00047 -0.00015 0.00022 0.00009 1.89284 A9 1.93498 0.00187 -0.00679 0.00151 -0.00528 1.92969 A10 1.89358 -0.00052 0.00174 -0.00230 -0.00057 1.89300 A11 1.93262 -0.00148 0.00097 -0.00096 -0.00001 1.93261 A12 1.89793 0.00059 0.00386 0.00233 0.00618 1.90411 A13 2.02075 0.00032 -0.00234 0.00079 -0.00154 2.01920 A14 2.17116 0.00113 0.00103 0.00138 0.00241 2.17357 A15 2.09126 -0.00145 0.00131 -0.00218 -0.00087 2.09039 A16 2.01292 -0.00021 -0.00127 0.00058 -0.00116 2.01175 A17 2.17511 0.00136 -0.00248 0.00180 -0.00115 2.17396 A18 2.09515 -0.00115 0.00467 -0.00234 0.00185 2.09700 A19 2.12267 0.00072 0.00054 0.00228 0.00271 2.12538 A20 2.12316 0.00024 -0.00171 0.00122 -0.00060 2.12256 A21 2.03684 -0.00090 0.00094 -0.00282 -0.00199 2.03485 A22 2.13109 -0.00058 -0.00086 -0.00088 -0.00174 2.12935 A23 2.12251 0.00047 0.00197 0.00064 0.00261 2.12512 A24 2.02958 0.00011 -0.00112 0.00023 -0.00088 2.02870 D1 3.10520 -0.00028 -0.00401 -0.00207 -0.00607 3.09913 D2 -1.11472 -0.00119 -0.00168 -0.00519 -0.00687 -1.12159 D3 0.96777 0.00036 -0.00110 -0.00129 -0.00239 0.96537 D4 1.05461 0.00054 -0.00575 0.00114 -0.00460 1.05000 D5 3.11787 -0.00037 -0.00341 -0.00198 -0.00540 3.11247 D6 -1.08283 0.00117 -0.00284 0.00191 -0.00092 -1.08375 D7 -1.06822 0.00023 -0.00477 -0.00259 -0.00736 -1.07558 D8 0.99504 -0.00068 -0.00244 -0.00571 -0.00815 0.98689 D9 3.07753 0.00086 -0.00186 -0.00181 -0.00368 3.07385 D10 1.82174 0.00000 -0.04980 -0.15951 -0.20931 1.61243 D11 -1.31232 0.00003 -0.05077 -0.15812 -0.20889 -1.52121 D12 -2.39254 -0.00129 -0.04882 -0.16229 -0.21112 -2.60366 D13 0.75659 -0.00126 -0.04980 -0.16090 -0.21070 0.54589 D14 -0.28330 -0.00061 -0.05019 -0.15858 -0.20876 -0.49206 D15 2.86583 -0.00057 -0.05116 -0.15719 -0.20834 2.65748 D16 -1.11666 -0.00008 -0.05181 -0.08714 -0.13900 -1.25565 D17 2.01917 -0.00029 -0.08630 -0.07993 -0.16615 1.85302 D18 3.04170 -0.00034 -0.04856 -0.08645 -0.13506 2.90663 D19 -0.10567 -0.00054 -0.08305 -0.07923 -0.16221 -0.26788 D20 0.96271 0.00083 -0.05363 -0.08451 -0.13821 0.82450 D21 -2.18465 0.00062 -0.08812 -0.07729 -0.16536 -2.35001 D22 -0.01845 0.00008 -0.00120 -0.00418 -0.00538 -0.02383 D23 3.12689 -0.00001 0.00053 -0.00326 -0.00274 3.12415 D24 3.13097 0.00011 -0.00219 -0.00275 -0.00495 3.12602 D25 -0.00688 0.00002 -0.00047 -0.00183 -0.00230 -0.00918 D26 -3.12295 -0.00049 0.03681 -0.01412 0.02278 -3.10018 D27 -0.01680 0.00143 0.01766 0.00940 0.02714 0.01034 D28 0.01262 -0.00070 0.00103 -0.00658 -0.00563 0.00699 D29 3.11877 0.00121 -0.01812 0.01694 -0.00126 3.11751 Item Value Threshold Converged? Maximum Force 0.003661 0.000450 NO RMS Force 0.000960 0.000300 NO Maximum Displacement 0.435367 0.001800 NO RMS Displacement 0.144364 0.001200 NO Predicted change in Energy=-5.434854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.650296 2.125178 1.170007 2 1 0 -3.075496 1.788191 0.229451 3 1 0 -2.807083 3.193956 1.244801 4 6 0 -1.126213 1.846980 1.157582 5 1 0 -0.683785 2.218264 2.074001 6 1 0 -0.973168 0.772162 1.112433 7 6 0 -3.348745 1.413699 2.318345 8 1 0 -2.883410 0.503393 2.655414 9 6 0 -0.480529 2.488221 -0.044883 10 1 0 -0.697315 2.017476 -0.988610 11 6 0 0.271013 3.568306 -0.001900 12 1 0 0.678454 4.008992 -0.891471 13 1 0 0.484221 4.069487 0.924043 14 6 0 -4.454130 1.832857 2.892407 15 1 0 -4.940994 2.743618 2.594091 16 1 0 -4.918518 1.286090 3.690957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085818 0.000000 3 H 1.082803 1.754752 0.000000 4 C 1.549315 2.159766 2.155754 0.000000 5 H 2.166342 3.050838 2.479505 1.083244 0.000000 6 H 2.155626 2.496348 3.040699 1.086597 1.760558 7 C 1.520761 2.139717 2.148304 2.544554 2.794467 8 H 2.211552 2.751891 3.038879 2.671417 2.849066 9 C 2.513094 2.701694 2.752126 1.507985 2.145661 10 H 2.912964 2.681788 3.289886 2.195259 3.069215 11 C 3.462662 3.797559 3.342016 2.501920 2.653981 12 H 4.344999 4.503395 4.168562 3.482777 3.722422 13 H 3.696760 4.284665 3.420836 2.754555 2.472583 14 C 2.511161 2.998993 2.698140 3.752979 3.877348 15 H 2.767270 3.159817 2.564559 4.173736 4.320917 16 H 3.493435 3.953588 3.752571 4.595015 4.627792 6 7 8 9 10 6 H 0.000000 7 C 2.740285 0.000000 8 H 2.470234 1.076480 0.000000 9 C 2.127658 3.868606 4.123710 0.000000 10 H 2.457901 4.281423 4.511138 1.076669 0.000000 11 C 3.257014 4.809212 5.138618 1.316528 2.077577 12 H 4.149765 5.766871 6.128335 2.091100 2.422460 13 H 3.609962 4.867127 5.201501 2.090446 3.043849 14 C 4.050985 1.314198 2.071425 4.984644 5.404631 15 H 4.671787 2.092839 3.042371 5.188946 5.601057 16 H 4.741170 2.089146 2.413841 5.924302 6.344432 11 12 13 14 15 11 C 0.000000 12 H 1.073102 0.000000 13 H 1.074249 1.826876 0.000000 14 C 5.806528 6.737708 5.767519 0.000000 15 H 5.880841 6.732645 5.829232 1.074948 0.000000 16 H 6.765865 7.729096 6.677776 1.073449 1.824282 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.532835 0.133031 0.423710 2 1 0 0.475706 -0.040426 1.494060 3 1 0 0.400504 1.193347 0.248547 4 6 0 -0.622582 -0.632249 -0.268920 5 1 0 -0.601525 -0.431983 -1.333283 6 1 0 -0.470015 -1.697170 -0.116085 7 6 0 1.895133 -0.313631 -0.083588 8 1 0 1.950985 -1.328052 -0.439453 9 6 0 -1.951235 -0.234234 0.322929 10 1 0 -2.140475 -0.602692 1.316731 11 6 0 -2.834306 0.537296 -0.275548 12 1 0 -3.751332 0.823097 0.202919 13 1 0 -2.659990 0.935751 -1.257820 14 6 0 2.968842 0.443977 -0.100803 15 1 0 2.950506 1.465746 0.232611 16 1 0 3.913517 0.077244 -0.454905 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8726791 1.3758755 1.3403474 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7961743984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974914 -0.222554 0.003319 -0.000955 Ang= -25.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690160437 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101130 -0.002808800 0.004656449 2 1 0.000067095 0.000009533 -0.000736013 3 1 -0.001478693 0.000315337 -0.001205001 4 6 -0.001779074 -0.000552502 -0.002615405 5 1 0.000461325 -0.000113043 0.000162771 6 1 0.000742124 0.000083734 0.001822141 7 6 0.002671378 0.001741113 -0.003346433 8 1 -0.001016895 -0.000989586 -0.000736045 9 6 0.001413088 0.001166102 0.000947565 10 1 0.000512865 0.000578200 -0.000393153 11 6 -0.002640903 0.000108895 -0.001205778 12 1 0.000894892 -0.000041078 0.000182129 13 1 0.001428874 -0.000366434 0.000198709 14 6 -0.001287702 0.001058086 0.002467504 15 1 0.000009088 -0.000177706 -0.000183918 16 1 -0.000098591 -0.000011851 -0.000015523 ------------------------------------------------------------------- Cartesian Forces: Max 0.004656449 RMS 0.001426448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002426119 RMS 0.000749781 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -8.14D-04 DEPred=-5.43D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 6.35D-01 DXNew= 2.3626D+00 1.9050D+00 Trust test= 1.50D+00 RLast= 6.35D-01 DXMaxT set to 1.90D+00 ITU= 1 1 1 1 1 0 0 0 -1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00014 0.00243 0.00529 0.01263 0.02257 Eigenvalues --- 0.02697 0.02712 0.03742 0.04044 0.04146 Eigenvalues --- 0.04877 0.05429 0.06138 0.08990 0.09156 Eigenvalues --- 0.12692 0.13091 0.15213 0.15615 0.15935 Eigenvalues --- 0.15992 0.16040 0.16551 0.20882 0.21603 Eigenvalues --- 0.22208 0.24203 0.27856 0.29194 0.35941 Eigenvalues --- 0.36471 0.37183 0.37222 0.37228 0.37231 Eigenvalues --- 0.37234 0.37242 0.37254 0.37344 0.40344 Eigenvalues --- 0.54095 1.09304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-2.53945098D-04. DidBck=F Rises=F RFO-DIIS coefs: 5.58355 -4.58355 Iteration 1 RMS(Cart)= 0.15132354 RMS(Int)= 0.92881208 Iteration 2 RMS(Cart)= 0.13036707 RMS(Int)= 0.84675561 Iteration 3 RMS(Cart)= 0.11849325 RMS(Int)= 0.76600601 Iteration 4 RMS(Cart)= 0.11531960 RMS(Int)= 0.68627129 Iteration 5 RMS(Cart)= 0.11345812 RMS(Int)= 0.60777887 Iteration 6 RMS(Cart)= 0.11223392 RMS(Int)= 0.53101487 Iteration 7 RMS(Cart)= 0.11136504 RMS(Int)= 0.45682952 Iteration 8 RMS(Cart)= 0.11074769 RMS(Int)= 0.38670592 Iteration 9 RMS(Cart)= 0.10707616 RMS(Int)= 0.32327435 Iteration 10 RMS(Cart)= 0.09292360 RMS(Int)= 0.26403548 Iteration 11 RMS(Cart)= 0.09352965 RMS(Int)= 0.20465225 Iteration 12 RMS(Cart)= 0.09389131 RMS(Int)= 0.14528388 Iteration 13 RMS(Cart)= 0.09421050 RMS(Int)= 0.08596793 Iteration 14 RMS(Cart)= 0.09447999 RMS(Int)= 0.02704728 Iteration 15 RMS(Cart)= 0.04245852 RMS(Int)= 0.00386429 Iteration 16 RMS(Cart)= 0.00135364 RMS(Int)= 0.00373602 Iteration 17 RMS(Cart)= 0.00000095 RMS(Int)= 0.00373602 Iteration 1 RMS(Cart)= 0.13870174 RMS(Int)= 0.99504974 Iteration 2 RMS(Cart)= 0.12820444 RMS(Int)= 0.91499045 Iteration 3 RMS(Cart)= 0.11939211 RMS(Int)= 0.83651211 Iteration 4 RMS(Cart)= 0.11575521 RMS(Int)= 0.75946074 Iteration 5 RMS(Cart)= 0.11364708 RMS(Int)= 0.68413366 Iteration 6 RMS(Cart)= 0.11232597 RMS(Int)= 0.61110684 Iteration 7 RMS(Cart)= 0.11142376 RMS(Int)= 0.54129436 Iteration 8 RMS(Cart)= 0.11080192 RMS(Int)= 0.47611154 Iteration 9 RMS(Cart)= 0.08767064 RMS(Int)= 0.41620568 Iteration 10 RMS(Cart)= 0.09293761 RMS(Int)= 0.35690311 Iteration 11 RMS(Cart)= 0.09362590 RMS(Int)= 0.29750724 Iteration 12 RMS(Cart)= 0.09398504 RMS(Int)= 0.23811594 Iteration 13 RMS(Cart)= 0.09431442 RMS(Int)= 0.17873507 Iteration 14 RMS(Cart)= 0.09459153 RMS(Int)= 0.11937875 Iteration 15 RMS(Cart)= 0.09482303 RMS(Int)= 0.06011828 Iteration 16 RMS(Cart)= 0.09502381 RMS(Int)= 0.00590910 Iteration 17 RMS(Cart)= 0.00680632 RMS(Int)= 0.00328366 Iteration 18 RMS(Cart)= 0.00002133 RMS(Int)= 0.00328362 Iteration 19 RMS(Cart)= 0.00000000 RMS(Int)= 0.00328362 ITry= 2 IFail=0 DXMaxC= 4.16D+00 DCOld= 3.75D+00 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.18232272 RMS(Int)= 0.90255835 Iteration 2 RMS(Cart)= 0.16329404 RMS(Int)= 0.82202797 Iteration 3 RMS(Cart)= 0.15647688 RMS(Int)= 0.74351573 Iteration 4 RMS(Cart)= 0.15450755 RMS(Int)= 0.66637897 Iteration 5 RMS(Cart)= 0.15461234 RMS(Int)= 0.59115613 Iteration 6 RMS(Cart)= 0.15617712 RMS(Int)= 0.51866627 Iteration 7 RMS(Cart)= 0.15833129 RMS(Int)= 0.45021856 Iteration 8 RMS(Cart)= 0.15024135 RMS(Int)= 0.38774239 Iteration 9 RMS(Cart)= 0.09806902 RMS(Int)= 0.32792153 Iteration 10 RMS(Cart)= 0.09600508 RMS(Int)= 0.26852158 Iteration 11 RMS(Cart)= 0.09610149 RMS(Int)= 0.20913501 Iteration 12 RMS(Cart)= 0.09602018 RMS(Int)= 0.14976078 Iteration 13 RMS(Cart)= 0.09587964 RMS(Int)= 0.09042627 Iteration 14 RMS(Cart)= 0.09571519 RMS(Int)= 0.03136320 Iteration 15 RMS(Cart)= 0.04994385 RMS(Int)= 0.00316753 Iteration 16 RMS(Cart)= 0.00188363 RMS(Int)= 0.00286249 Iteration 17 RMS(Cart)= 0.00000171 RMS(Int)= 0.00286249 Iteration 18 RMS(Cart)= 0.00000000 RMS(Int)= 0.00286249 ITry= 3 IFail=0 DXMaxC= 4.11D+00 DCOld= 3.75D+00 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.18008797 RMS(Int)= 0.82329805 Iteration 2 RMS(Cart)= 0.16231012 RMS(Int)= 0.74286387 Iteration 3 RMS(Cart)= 0.15619021 RMS(Int)= 0.66437368 Iteration 4 RMS(Cart)= 0.15432744 RMS(Int)= 0.58745231 Iteration 5 RMS(Cart)= 0.15448812 RMS(Int)= 0.51279740 Iteration 6 RMS(Cart)= 0.15607052 RMS(Int)= 0.44154357 Iteration 7 RMS(Cart)= 0.15823904 RMS(Int)= 0.37561997 Iteration 8 RMS(Cart)= 0.11327505 RMS(Int)= 0.31525906 Iteration 9 RMS(Cart)= 0.09638188 RMS(Int)= 0.25573665 Iteration 10 RMS(Cart)= 0.09615742 RMS(Int)= 0.19635008 Iteration 11 RMS(Cart)= 0.09622448 RMS(Int)= 0.13697932 Iteration 12 RMS(Cart)= 0.09616521 RMS(Int)= 0.07765916 Iteration 13 RMS(Cart)= 0.09604763 RMS(Int)= 0.01888105 Iteration 14 RMS(Cart)= 0.02985295 RMS(Int)= 0.00251955 Iteration 15 RMS(Cart)= 0.00067891 RMS(Int)= 0.00247236 Iteration 16 RMS(Cart)= 0.00000026 RMS(Int)= 0.00247236 ITry= 4 IFail=0 DXMaxC= 4.18D+00 DCOld= 3.75D+00 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.17793903 RMS(Int)= 0.74406762 Iteration 2 RMS(Cart)= 0.16148830 RMS(Int)= 0.66370721 Iteration 3 RMS(Cart)= 0.15594375 RMS(Int)= 0.58524373 Iteration 4 RMS(Cart)= 0.15416376 RMS(Int)= 0.50860351 Iteration 5 RMS(Cart)= 0.15437559 RMS(Int)= 0.43473258 Iteration 6 RMS(Cart)= 0.15597288 RMS(Int)= 0.36529531 Iteration 7 RMS(Cart)= 0.14118205 RMS(Int)= 0.30281017 Iteration 8 RMS(Cart)= 0.09766759 RMS(Int)= 0.24302024 Iteration 9 RMS(Cart)= 0.09598383 RMS(Int)= 0.18362975 Iteration 10 RMS(Cart)= 0.09625617 RMS(Int)= 0.12426298 Iteration 11 RMS(Cart)= 0.09632736 RMS(Int)= 0.06496291 Iteration 12 RMS(Cart)= 0.09630161 RMS(Int)= 0.00754493 Iteration 13 RMS(Cart)= 0.01094192 RMS(Int)= 0.00211398 Iteration 14 RMS(Cart)= 0.00009617 RMS(Int)= 0.00211295 Iteration 15 RMS(Cart)= 0.00000001 RMS(Int)= 0.00211295 ITry= 5 IFail=0 DXMaxC= 4.15D+00 DCOld= 3.75D+00 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.17588046 RMS(Int)= 0.66487646 Iteration 2 RMS(Cart)= 0.16082725 RMS(Int)= 0.58456040 Iteration 3 RMS(Cart)= 0.15573743 RMS(Int)= 0.50613105 Iteration 4 RMS(Cart)= 0.15401652 RMS(Int)= 0.42987489 Iteration 5 RMS(Cart)= 0.15427492 RMS(Int)= 0.35715374 Iteration 6 RMS(Cart)= 0.15588439 RMS(Int)= 0.29060966 Iteration 7 RMS(Cart)= 0.10737340 RMS(Int)= 0.23034902 Iteration 8 RMS(Cart)= 0.09594799 RMS(Int)= 0.17086452 Iteration 9 RMS(Cart)= 0.09605214 RMS(Int)= 0.11150191 Iteration 10 RMS(Cart)= 0.09630085 RMS(Int)= 0.05223333 Iteration 11 RMS(Cart)= 0.08444717 RMS(Int)= 0.00412921 Iteration 12 RMS(Cart)= 0.00509524 RMS(Int)= 0.00178404 Iteration 13 RMS(Cart)= 0.00001158 RMS(Int)= 0.00178401 Iteration 14 RMS(Cart)= 0.00000000 RMS(Int)= 0.00178401 ITry= 6 IFail=0 DXMaxC= 4.02D+00 DCOld= 3.75D+00 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.17345745 RMS(Int)= 0.58577837 Iteration 2 RMS(Cart)= 0.16030895 RMS(Int)= 0.50544008 Iteration 3 RMS(Cart)= 0.15559021 RMS(Int)= 0.42706038 Iteration 4 RMS(Cart)= 0.15391389 RMS(Int)= 0.35136137 Iteration 5 RMS(Cart)= 0.15419989 RMS(Int)= 0.28047653 Iteration 6 RMS(Cart)= 0.13251608 RMS(Int)= 0.21790155 Iteration 7 RMS(Cart)= 0.09679400 RMS(Int)= 0.15814407 Iteration 8 RMS(Cart)= 0.09560095 RMS(Int)= 0.09878250 Iteration 9 RMS(Cart)= 0.09604948 RMS(Int)= 0.03956948 Iteration 10 RMS(Cart)= 0.06388184 RMS(Int)= 0.00258636 Iteration 11 RMS(Cart)= 0.00288194 RMS(Int)= 0.00148529 Iteration 12 RMS(Cart)= 0.00000377 RMS(Int)= 0.00148529 Iteration 13 RMS(Cart)= 0.00000000 RMS(Int)= 0.00148529 ITry= 7 IFail=0 DXMaxC= 3.80D+00 DCOld= 3.75D+00 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.17052477 RMS(Int)= 0.50682316 Iteration 2 RMS(Cart)= 0.15973968 RMS(Int)= 0.42635927 Iteration 3 RMS(Cart)= 0.15548243 RMS(Int)= 0.34806088 Iteration 4 RMS(Cart)= 0.15387821 RMS(Int)= 0.27324621 Iteration 5 RMS(Cart)= 0.15416214 RMS(Int)= 0.20570364 Iteration 6 RMS(Cart)= 0.10209478 RMS(Int)= 0.14550045 Iteration 7 RMS(Cart)= 0.09519030 RMS(Int)= 0.08607938 Iteration 8 RMS(Cart)= 0.09558539 RMS(Int)= 0.02698185 Iteration 9 RMS(Cart)= 0.04336940 RMS(Int)= 0.00155866 Iteration 10 RMS(Cart)= 0.00132408 RMS(Int)= 0.00121654 Iteration 11 RMS(Cart)= 0.00000085 RMS(Int)= 0.00121654 ITry= 8 IFail=0 DXMaxC= 3.49D+00 DCOld= 3.75D+00 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.16781509 RMS(Int)= 0.42796367 Iteration 2 RMS(Cart)= 0.15922995 RMS(Int)= 0.34730371 Iteration 3 RMS(Cart)= 0.15539446 RMS(Int)= 0.26913550 Iteration 4 RMS(Cart)= 0.15385705 RMS(Int)= 0.19593878 Iteration 5 RMS(Cart)= 0.12485913 RMS(Int)= 0.13307576 Iteration 6 RMS(Cart)= 0.09564039 RMS(Int)= 0.07336793 Iteration 7 RMS(Cart)= 0.09496422 RMS(Int)= 0.01460343 Iteration 8 RMS(Cart)= 0.02318240 RMS(Int)= 0.00101696 Iteration 9 RMS(Cart)= 0.00038262 RMS(Int)= 0.00097753 Iteration 10 RMS(Cart)= 0.00000009 RMS(Int)= 0.00097753 ITry= 9 IFail=0 DXMaxC= 3.10D+00 DCOld= 3.49D+00 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.16534155 RMS(Int)= 0.34926273 Iteration 2 RMS(Cart)= 0.15877788 RMS(Int)= 0.26829564 Iteration 3 RMS(Cart)= 0.15532625 RMS(Int)= 0.19037677 Iteration 4 RMS(Cart)= 0.15264105 RMS(Int)= 0.12096787 Iteration 5 RMS(Cart)= 0.09813916 RMS(Int)= 0.06073570 Iteration 6 RMS(Cart)= 0.09439341 RMS(Int)= 0.00480184 Iteration 7 RMS(Cart)= 0.00663135 RMS(Int)= 0.00076825 Iteration 8 RMS(Cart)= 0.00002215 RMS(Int)= 0.00076805 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076805 ITry=10 IFail=0 DXMaxC= 2.65D+00 DCOld= 3.10D+00 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05190 0.00061 0.00005 0.00096 0.00015 2.05205 R2 2.04620 0.00044 -0.00212 -0.00526 -0.00265 2.04356 R3 2.92778 0.00087 0.02880 0.06455 0.03525 2.96303 R4 2.87382 -0.00226 0.00656 -0.00489 0.00607 2.87989 R5 2.04703 0.00029 0.00045 -0.00158 0.00030 2.04733 R6 2.05337 -0.00005 -0.00844 -0.01978 -0.01042 2.04296 R7 2.84968 0.00152 0.01659 0.05895 0.02249 2.87217 R8 2.03425 0.00017 -0.00642 -0.01240 -0.00766 2.02659 R9 2.48347 0.00243 -0.03838 -0.06649 -0.04503 2.43845 R10 2.03461 -0.00001 -0.00618 -0.01513 -0.00769 2.02692 R11 2.48788 -0.00045 0.00363 0.00272 0.00390 2.49178 R12 2.02787 0.00017 0.00394 0.00730 0.00467 2.03254 R13 2.03004 0.00028 -0.00051 -0.00039 -0.00054 2.02949 R14 2.03136 -0.00010 -0.00422 -0.01008 -0.00523 2.02613 R15 2.02852 0.00004 0.00364 0.00786 0.00443 2.03295 A1 1.88543 -0.00046 -0.00166 0.01264 -0.00044 1.88499 A2 1.89921 -0.00015 -0.00593 -0.01487 -0.00732 1.89189 A3 1.90608 -0.00011 -0.01161 -0.02879 -0.01443 1.89166 A4 1.89677 0.00014 -0.00258 0.00122 -0.00259 1.89418 A5 1.92104 -0.00047 0.00129 -0.00506 0.00067 1.92170 A6 1.95395 0.00100 0.01979 0.03433 0.02320 1.97714 A7 1.91075 -0.00010 -0.00126 -0.00808 -0.00224 1.90852 A8 1.89284 -0.00027 0.00043 -0.00679 0.00004 1.89288 A9 1.92969 0.00156 -0.02422 -0.03917 -0.02815 1.90154 A10 1.89300 -0.00049 -0.00263 -0.00119 -0.00290 1.89011 A11 1.93261 -0.00110 -0.00007 0.00954 0.00054 1.93315 A12 1.90411 0.00038 0.02834 0.04628 0.03296 1.93707 A13 2.01920 0.00000 -0.00708 -0.02960 -0.01004 2.00916 A14 2.17357 0.00067 0.01105 0.02734 0.01378 2.18735 A15 2.09039 -0.00068 -0.00398 0.00216 -0.00377 2.08662 A16 2.01175 0.00051 -0.00532 0.00514 -0.00831 2.00344 A17 2.17396 0.00073 -0.00525 -0.02019 -0.01082 2.16314 A18 2.09700 -0.00123 0.00850 0.00895 0.00572 2.10272 A19 2.12538 0.00034 0.01242 0.02130 0.01450 2.13988 A20 2.12256 0.00030 -0.00274 -0.01031 -0.00381 2.11875 A21 2.03485 -0.00059 -0.00914 -0.01206 -0.01039 2.02446 A22 2.12935 -0.00018 -0.00796 -0.01786 -0.00977 2.11958 A23 2.12512 0.00016 0.01195 0.02522 0.01445 2.13957 A24 2.02870 0.00003 -0.00404 -0.00741 -0.00481 2.02389 D1 3.09913 -0.00012 -0.02784 -0.04277 -0.03204 3.06709 D2 -1.12159 -0.00092 -0.03148 -0.05272 -0.03677 -1.15836 D3 0.96537 0.00031 -0.01097 -0.02368 -0.01336 0.95201 D4 1.05000 0.00044 -0.02110 -0.05026 -0.02605 1.02395 D5 3.11247 -0.00037 -0.02474 -0.06021 -0.03078 3.08169 D6 -1.08375 0.00086 -0.00423 -0.03117 -0.00738 -1.09113 D7 -1.07558 0.00028 -0.03374 -0.06695 -0.04039 -1.11597 D8 0.98689 -0.00053 -0.03738 -0.07691 -0.04512 0.94177 D9 3.07385 0.00070 -0.01687 -0.04786 -0.02171 3.05214 D10 1.61243 -0.00044 -0.95938 -2.44476 -1.20390 0.40852 D11 -1.52121 -0.00034 -0.95747 -2.43019 -1.20053 -2.72175 D12 -2.60366 -0.00135 -0.96766 -2.44974 -1.21266 2.46687 D13 0.54589 -0.00125 -0.96575 -2.43518 -1.20929 -0.66340 D14 -0.49206 -0.00082 -0.95687 -2.42875 -1.19967 -1.69173 D15 2.65748 -0.00072 -0.95496 -2.41418 -1.19631 1.46118 D16 -1.25565 0.00003 -0.63710 -0.99233 -0.73656 -1.99221 D17 1.85302 0.00023 -0.76155 -1.20723 -0.88172 0.97130 D18 2.90663 -0.00016 -0.61906 -0.96214 -0.71563 2.19101 D19 -0.26788 0.00004 -0.74351 -1.17704 -0.86078 -1.12866 D20 0.82450 0.00088 -0.63350 -0.99556 -0.73364 0.09086 D21 -2.35001 0.00108 -0.75795 -1.21047 -0.87880 3.05437 D22 -0.02383 0.00013 -0.02468 -0.04685 -0.02936 -0.05320 D23 3.12415 -0.00011 -0.01254 -0.03735 -0.01628 3.10788 D24 3.12602 0.00023 -0.02268 -0.03160 -0.02584 3.10018 D25 -0.00918 -0.00001 -0.01054 -0.02209 -0.01275 -0.02193 D26 -3.10018 -0.00079 0.10440 0.21771 0.12647 -2.97371 D27 0.01034 0.00109 0.12441 0.17509 0.14222 0.15256 D28 0.00699 -0.00055 -0.02580 -0.00715 -0.02681 -0.01982 D29 3.11751 0.00133 -0.00579 -0.04976 -0.01105 3.10645 Item Value Threshold Converged? Maximum Force 0.002426 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 2.651402 0.001800 NO RMS Displacement 0.732936 0.001200 NO Predicted change in Energy=-2.587905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.610895 2.104006 0.984834 2 1 0 -2.813931 1.757180 -0.023957 3 1 0 -2.738938 3.177677 1.001222 4 6 0 -1.117187 1.775016 1.329992 5 1 0 -0.876075 2.181614 2.304824 6 1 0 -1.004543 0.700678 1.373071 7 6 0 -3.607149 1.443134 1.929934 8 1 0 -4.029637 0.523384 1.575446 9 6 0 -0.219788 2.373932 0.259465 10 1 0 0.308841 1.656385 -0.337313 11 6 0 -0.223389 3.649340 -0.075217 12 1 0 0.306360 4.025065 -0.932570 13 1 0 -0.773820 4.375395 0.493343 14 6 0 -3.968376 1.908755 3.077875 15 1 0 -3.537932 2.805371 3.478339 16 1 0 -4.699536 1.419937 3.697381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085896 0.000000 3 H 1.081403 1.753405 0.000000 4 C 1.567970 2.170814 2.169245 0.000000 5 H 2.181283 3.059191 2.482293 1.083400 0.000000 6 H 2.168046 2.518286 3.046624 1.081086 1.754377 7 C 1.523971 2.132020 2.150567 2.582632 2.853885 8 H 2.204545 2.357600 3.006810 3.179496 3.636849 9 C 2.513248 2.681471 2.746330 1.519886 2.156663 10 H 3.236247 3.140073 3.659913 2.197165 2.942921 11 C 3.035119 3.208396 2.776540 2.507304 2.871378 12 H 3.984631 3.962966 3.705598 3.494051 3.908604 13 H 2.962367 3.359271 2.356726 2.753153 2.846856 14 C 2.502338 3.313167 2.726567 3.346978 3.199122 15 H 2.751160 3.726790 2.629280 3.396621 2.975180 16 H 3.491172 4.185402 3.768669 4.308577 4.139833 6 7 8 9 10 6 H 0.000000 7 C 2.763131 0.000000 8 H 3.037035 1.072426 0.000000 9 C 2.157716 3.889867 4.435232 0.000000 10 H 2.358764 4.529996 4.874908 1.072598 0.000000 11 C 3.376736 4.509746 5.194594 1.318594 2.079382 12 H 4.252763 5.493255 6.111692 2.103335 2.442331 13 H 3.785591 4.323159 5.158418 2.089858 3.042229 14 C 3.626308 1.290370 2.044578 4.712933 5.479214 15 H 3.908957 2.063502 3.011685 4.642992 5.538686 16 H 4.424107 2.077911 2.398996 5.726912 6.435721 11 12 13 14 15 11 C 0.000000 12 H 1.075573 0.000000 13 H 1.073960 1.822840 0.000000 14 C 5.195820 6.231838 4.792630 0.000000 15 H 4.932164 5.976818 4.360676 1.072182 0.000000 16 H 6.264074 7.299461 5.866160 1.075791 1.821189 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394760 0.042380 0.588941 2 1 0 0.102278 -0.334597 1.564396 3 1 0 0.194378 1.104838 0.567415 4 6 0 -0.494800 -0.654568 -0.498018 5 1 0 -0.268070 -0.234644 -1.470650 6 1 0 -0.249583 -1.707298 -0.517346 7 6 0 1.885420 -0.213472 0.401967 8 1 0 2.288817 -1.009345 0.996908 9 6 0 -1.958562 -0.442966 -0.147761 10 1 0 -2.493320 -1.336657 0.108785 11 6 0 -2.507076 0.741506 0.038919 12 1 0 -3.500921 0.864639 0.431307 13 1 0 -1.973090 1.646548 -0.182777 14 6 0 2.663040 0.448991 -0.386389 15 1 0 2.285234 1.225235 -1.022221 16 1 0 3.717585 0.250048 -0.461767 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4907340 1.5793078 1.5283986 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9866046499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996344 -0.084779 0.010260 -0.002519 Ang= -9.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683766311 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000675409 -0.006367152 0.005693485 2 1 0.001908397 0.002606568 0.000861074 3 1 -0.000729201 0.000067016 -0.000033404 4 6 -0.006931242 0.006781413 -0.000883585 5 1 -0.001360852 -0.000949278 0.001230115 6 1 0.002707482 -0.000545748 0.000332411 7 6 0.012826672 -0.011629037 -0.034797879 8 1 -0.001390394 -0.002759848 -0.001075042 9 6 -0.009463578 -0.002919340 -0.007593612 10 1 0.005060605 0.001507122 -0.001590012 11 6 0.004429498 -0.001476490 0.001532549 12 1 0.002365125 -0.001340403 0.003278441 13 1 -0.000640199 0.001013189 -0.000776906 14 6 -0.008603120 0.012302686 0.033375678 15 1 -0.001755746 0.004052167 0.000931260 16 1 0.002251964 -0.000342865 -0.000484575 ------------------------------------------------------------------- Cartesian Forces: Max 0.034797879 RMS 0.008302711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038136352 RMS 0.005520227 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 19 DE= 6.39D-03 DEPred=-2.59D-03 R=-2.47D+00 Trust test=-2.47D+00 RLast= 3.55D+00 DXMaxT set to 9.52D-01 ITU= -1 1 1 1 1 1 0 0 0 -1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00243 0.00483 0.01281 0.02295 Eigenvalues --- 0.02689 0.02762 0.03867 0.03920 0.04223 Eigenvalues --- 0.04972 0.05458 0.06044 0.08720 0.09345 Eigenvalues --- 0.12860 0.12942 0.15200 0.15547 0.15959 Eigenvalues --- 0.15989 0.16040 0.16352 0.20914 0.21798 Eigenvalues --- 0.22958 0.24288 0.28093 0.28830 0.35943 Eigenvalues --- 0.36466 0.37176 0.37222 0.37230 0.37231 Eigenvalues --- 0.37235 0.37241 0.37300 0.37316 0.39934 Eigenvalues --- 0.53961 0.90578 RFO step: Lambda=-7.67478058D-04 EMin= 1.02763263D-03 Quartic linear search produced a step of -0.81557. Iteration 1 RMS(Cart)= 0.16923630 RMS(Int)= 0.25709562 Iteration 2 RMS(Cart)= 0.15606567 RMS(Int)= 0.17463918 Iteration 3 RMS(Cart)= 0.15616676 RMS(Int)= 0.09567000 Iteration 4 RMS(Cart)= 0.12297715 RMS(Int)= 0.03116332 Iteration 5 RMS(Cart)= 0.04972162 RMS(Int)= 0.00122181 Iteration 6 RMS(Cart)= 0.00171052 RMS(Int)= 0.00014877 Iteration 7 RMS(Cart)= 0.00000141 RMS(Int)= 0.00014877 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05205 -0.00199 -0.00012 -0.00041 -0.00053 2.05152 R2 2.04356 0.00015 0.00216 0.00112 0.00328 2.04683 R3 2.96303 -0.00507 -0.02875 0.00155 -0.02721 2.93583 R4 2.87989 -0.00415 -0.00495 -0.00367 -0.00862 2.87127 R5 2.04733 0.00045 -0.00024 0.00135 0.00111 2.04844 R6 2.04296 0.00084 0.00849 -0.00100 0.00749 2.05045 R7 2.87217 0.00339 -0.01834 0.01000 -0.00834 2.86382 R8 2.02659 0.00327 0.00625 -0.00013 0.00611 2.03271 R9 2.43845 0.03814 0.03672 0.00323 0.03995 2.47840 R10 2.02692 0.00237 0.00627 -0.00005 0.00623 2.03314 R11 2.49178 -0.00279 -0.00318 -0.00054 -0.00373 2.48806 R12 2.03254 -0.00192 -0.00381 0.00020 -0.00361 2.02893 R13 2.02949 0.00060 0.00044 0.00056 0.00100 2.03050 R14 2.02613 0.00303 0.00426 0.00010 0.00436 2.03049 R15 2.03295 -0.00165 -0.00361 0.00002 -0.00359 2.02936 A1 1.88499 -0.00136 0.00036 -0.00599 -0.00561 1.87938 A2 1.89189 -0.00006 0.00597 -0.00183 0.00413 1.89602 A3 1.89166 0.00399 0.01176 0.00341 0.01516 1.90682 A4 1.89418 0.00306 0.00211 0.00360 0.00574 1.89993 A5 1.92170 0.00075 -0.00054 -0.00235 -0.00283 1.91888 A6 1.97714 -0.00624 -0.01892 0.00268 -0.01622 1.96092 A7 1.90852 -0.00406 0.00183 -0.00314 -0.00135 1.90716 A8 1.89288 -0.00225 -0.00003 0.00033 0.00037 1.89325 A9 1.90154 0.01263 0.02296 0.01829 0.04120 1.94274 A10 1.89011 0.00104 0.00236 -0.01075 -0.00849 1.88162 A11 1.93315 -0.00216 -0.00044 -0.00433 -0.00492 1.92822 A12 1.93707 -0.00535 -0.02688 -0.00055 -0.02758 1.90949 A13 2.00916 0.00166 0.00819 0.00227 0.01043 2.01960 A14 2.18735 -0.00316 -0.01124 0.00138 -0.00989 2.17746 A15 2.08662 0.00150 0.00307 -0.00354 -0.00050 2.08612 A16 2.00344 0.00226 0.00678 0.00597 0.01233 2.01577 A17 2.16314 0.00428 0.00882 0.00637 0.01477 2.17791 A18 2.10272 -0.00569 -0.00467 -0.00869 -0.01380 2.08892 A19 2.13988 -0.00245 -0.01182 0.00019 -0.01160 2.12828 A20 2.11875 0.00227 0.00311 0.00355 0.00669 2.12544 A21 2.02446 0.00021 0.00847 -0.00356 0.00494 2.02941 A22 2.11958 0.00214 0.00797 -0.00056 0.00739 2.12696 A23 2.13957 -0.00142 -0.01178 0.00068 -0.01113 2.12844 A24 2.02389 -0.00071 0.00392 -0.00001 0.00390 2.02778 D1 3.06709 0.00142 0.02613 0.01329 0.03945 3.10654 D2 -1.15836 -0.00092 0.02999 -0.00119 0.02874 -1.12962 D3 0.95201 -0.00125 0.01090 0.00921 0.02013 0.97214 D4 1.02395 0.00140 0.02125 0.01944 0.04070 1.06465 D5 3.08169 -0.00093 0.02510 0.00495 0.02999 3.11168 D6 -1.09113 -0.00127 0.00602 0.01535 0.02138 -1.06975 D7 -1.11597 0.00242 0.03294 0.01803 0.05103 -1.06495 D8 0.94177 0.00009 0.03680 0.00355 0.04031 0.98208 D9 3.05214 -0.00024 0.01771 0.01395 0.03170 3.08384 D10 0.40852 0.00026 0.98187 -0.07896 0.90293 1.31146 D11 -2.72175 -0.00045 0.97912 -0.09058 0.88853 -1.83321 D12 2.46687 0.00139 0.98901 -0.08552 0.90350 -2.91282 D13 -0.66340 0.00069 0.98627 -0.09715 0.88910 0.22569 D14 -1.69173 0.00155 0.97842 -0.08072 0.89771 -0.79403 D15 1.46118 0.00084 0.97567 -0.09235 0.88331 2.34449 D16 -1.99221 -0.00139 0.60072 0.03028 0.63083 -1.36139 D17 0.97130 0.00337 0.71911 0.05256 0.77197 1.74327 D18 2.19101 -0.00311 0.58365 0.02514 0.60860 2.79961 D19 -1.12866 0.00165 0.70203 0.04742 0.74974 -0.37892 D20 0.09086 0.00057 0.59834 0.04193 0.63991 0.73077 D21 3.05437 0.00533 0.71673 0.06421 0.78106 -2.44776 D22 -0.05320 0.00299 0.02395 0.02211 0.04604 -0.00715 D23 3.10788 0.00173 0.01328 0.01537 0.02863 3.13650 D24 3.10018 0.00226 0.02107 0.00998 0.03107 3.13125 D25 -0.02193 0.00100 0.01040 0.00324 0.01366 -0.00828 D26 -2.97371 -0.00599 -0.10314 -0.02595 -0.12875 -3.10246 D27 0.15256 -0.00363 -0.11599 -0.01025 -0.12590 0.02666 D28 -0.01982 -0.00013 0.02186 -0.00094 0.02058 0.00076 D29 3.10645 0.00223 0.00902 0.01475 0.02342 3.12988 Item Value Threshold Converged? Maximum Force 0.038136 0.000450 NO RMS Force 0.005520 0.000300 NO Maximum Displacement 2.127073 0.001800 NO RMS Displacement 0.595168 0.001200 NO Predicted change in Energy=-3.042170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.670487 2.063104 1.101442 2 1 0 -3.038812 1.698074 0.147685 3 1 0 -2.862775 3.128245 1.142477 4 6 0 -1.136243 1.827028 1.164328 5 1 0 -0.751737 2.220240 2.098444 6 1 0 -0.952150 0.757764 1.153553 7 6 0 -3.410036 1.359229 2.226712 8 1 0 -3.117861 0.340690 2.411807 9 6 0 -0.431189 2.471227 -0.012343 10 1 0 -0.495854 1.933458 -0.941950 11 6 0 0.196546 3.627810 0.029590 12 1 0 0.651376 4.059173 -0.842079 13 1 0 0.272128 4.198056 0.937136 14 6 0 -4.349091 1.905903 2.961142 15 1 0 -4.663531 2.922917 2.815064 16 1 0 -4.846279 1.363952 3.743660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085616 0.000000 3 H 1.083137 1.750996 0.000000 4 C 1.553573 2.161009 2.162073 0.000000 5 H 2.168018 3.051037 2.488941 1.083989 0.000000 6 H 2.158544 2.500022 3.044634 1.085049 1.752661 7 C 1.519410 2.138920 2.145806 2.552965 2.797203 8 H 2.209956 2.641020 3.073554 2.773483 3.038000 9 C 2.534075 2.724531 2.770901 1.515470 2.149690 10 H 2.986852 2.776570 3.372635 2.204049 3.064590 11 C 3.437594 3.769001 3.293558 2.511330 2.675939 12 H 4.335475 4.491315 4.141781 3.493384 3.741267 13 H 3.639231 4.223205 3.318777 2.767111 2.511711 14 C 2.510161 3.110557 2.647791 3.682004 3.712682 15 H 2.765502 3.354826 2.466258 4.045697 4.038494 16 H 3.493451 4.038516 3.716608 4.542220 4.495024 6 7 8 9 10 6 H 0.000000 7 C 2.748570 0.000000 8 H 2.539184 1.075661 0.000000 9 C 2.136977 3.888886 4.199273 0.000000 10 H 2.445729 4.343111 4.545273 1.075893 0.000000 11 C 3.289371 4.793876 5.240745 1.316622 2.072230 12 H 4.177697 5.762140 6.214663 2.093319 2.417598 13 H 3.658047 4.824964 5.342841 2.092392 3.041244 14 C 4.015571 1.311512 2.065815 4.950875 5.484735 15 H 4.606827 2.088667 3.036381 5.109889 5.697693 16 H 4.715969 2.089006 2.410048 5.901410 6.419149 11 12 13 14 15 11 C 0.000000 12 H 1.073663 0.000000 13 H 1.074492 1.824479 0.000000 14 C 5.676423 6.641215 5.541320 0.000000 15 H 5.645891 6.550879 5.432617 1.074490 0.000000 16 H 6.659539 7.649670 6.488977 1.073891 1.823749 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526914 -0.034742 0.508929 2 1 0 0.421215 -0.498340 1.484873 3 1 0 0.399793 1.033307 0.636589 4 6 0 -0.600129 -0.567295 -0.418299 5 1 0 -0.525763 -0.084005 -1.385734 6 1 0 -0.449289 -1.631537 -0.566517 7 6 0 1.913231 -0.329894 -0.038443 8 1 0 2.066714 -1.328884 -0.406560 9 6 0 -1.969061 -0.332384 0.187912 10 1 0 -2.255837 -1.019704 0.964377 11 6 0 -2.777686 0.652852 -0.142136 12 1 0 -3.724779 0.796998 0.342620 13 1 0 -2.520530 1.364585 -0.904919 14 6 0 2.897274 0.535680 -0.088499 15 1 0 2.782655 1.545641 0.259882 16 1 0 3.862557 0.276632 -0.481393 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5943366 1.4111798 1.3592072 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8512124327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993308 -0.115450 0.003144 -0.001220 Ang= -13.26 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999048 -0.042822 -0.008244 0.000679 Ang= -5.00 deg. Keep R1 ints in memory in canonical form, NReq=4722490. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691349598 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000755072 -0.001417537 0.002806535 2 1 -0.000140261 -0.000542426 -0.000959729 3 1 -0.000651326 0.000141722 -0.000659901 4 6 0.000060105 0.001043312 -0.000489636 5 1 -0.000233842 0.000495001 -0.000269445 6 1 0.000854378 -0.000598844 0.000651159 7 6 0.007343281 0.000087682 -0.005629395 8 1 -0.000124754 -0.001386652 -0.001061631 9 6 -0.002037994 -0.000125959 0.001602156 10 1 -0.000241621 0.000003911 -0.000598721 11 6 -0.000993948 -0.000382558 0.000344648 12 1 0.000185400 -0.000452753 0.000196824 13 1 0.000647076 -0.000215964 0.000423753 14 6 -0.003918920 0.003227151 0.003983976 15 1 -0.000101880 0.000176897 0.000072673 16 1 0.000109378 -0.000052983 -0.000413267 ------------------------------------------------------------------- Cartesian Forces: Max 0.007343281 RMS 0.001800930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006237678 RMS 0.001208540 Search for a local minimum. Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 21 DE= -1.19D-03 DEPred=-3.04D-04 R= 3.91D+00 TightC=F SS= 1.41D+00 RLast= 8.02D-01 DXNew= 1.6019D+00 2.4061D+00 Trust test= 3.91D+00 RLast= 8.02D-01 DXMaxT set to 1.60D+00 ITU= 1 -1 1 1 1 1 1 0 0 0 -1 0 0 0 0 0 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.00244 0.00307 0.01274 0.02286 Eigenvalues --- 0.02689 0.02764 0.03845 0.03990 0.04086 Eigenvalues --- 0.04686 0.05427 0.06047 0.09100 0.09209 Eigenvalues --- 0.12806 0.13116 0.15201 0.15754 0.15967 Eigenvalues --- 0.15996 0.16047 0.16403 0.20850 0.21805 Eigenvalues --- 0.22963 0.24200 0.28329 0.28833 0.36421 Eigenvalues --- 0.36757 0.37196 0.37223 0.37231 0.37233 Eigenvalues --- 0.37235 0.37243 0.37300 0.37379 0.43892 Eigenvalues --- 0.54005 0.95184 RFO step: Lambda=-7.93358506D-04 EMin= 8.50775336D-04 Quartic linear search produced a step of 0.43757. Iteration 1 RMS(Cart)= 0.09024823 RMS(Int)= 0.00932842 Iteration 2 RMS(Cart)= 0.01415781 RMS(Int)= 0.00011899 Iteration 3 RMS(Cart)= 0.00015127 RMS(Int)= 0.00001952 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05152 0.00107 -0.00017 0.00219 0.00202 2.05354 R2 2.04683 0.00023 0.00028 0.00108 0.00135 2.04819 R3 2.93583 -0.00163 0.00352 0.00194 0.00546 2.94129 R4 2.87127 -0.00482 -0.00112 -0.01140 -0.01251 2.85875 R5 2.04844 -0.00014 0.00062 -0.00034 0.00028 2.04872 R6 2.05045 0.00073 -0.00128 0.00114 -0.00014 2.05031 R7 2.86382 -0.00316 0.00619 -0.00262 0.00357 2.86739 R8 2.03271 0.00110 -0.00068 0.00030 -0.00038 2.03232 R9 2.47840 0.00624 -0.00222 -0.00119 -0.00341 2.47499 R10 2.03314 0.00053 -0.00064 -0.00063 -0.00128 2.03187 R11 2.48806 -0.00097 0.00008 -0.00050 -0.00042 2.48764 R12 2.02893 -0.00026 0.00046 0.00064 0.00110 2.03003 R13 2.03050 0.00029 0.00020 0.00023 0.00043 2.03092 R14 2.03049 0.00019 -0.00038 -0.00113 -0.00151 2.02898 R15 2.02936 -0.00033 0.00037 0.00037 0.00073 2.03009 A1 1.87938 -0.00048 -0.00265 0.00129 -0.00136 1.87802 A2 1.89602 0.00080 -0.00140 0.00266 0.00127 1.89729 A3 1.90682 0.00060 0.00032 -0.00171 -0.00139 1.90544 A4 1.89993 0.00062 0.00138 0.00149 0.00287 1.90280 A5 1.91888 0.00070 -0.00095 -0.00082 -0.00178 1.91710 A6 1.96092 -0.00218 0.00305 -0.00271 0.00034 1.96126 A7 1.90716 0.00051 -0.00157 -0.00094 -0.00251 1.90466 A8 1.89325 0.00066 0.00018 0.00400 0.00411 1.89736 A9 1.94274 -0.00153 0.00571 -0.00242 0.00324 1.94598 A10 1.88162 -0.00032 -0.00498 0.00107 -0.00390 1.87773 A11 1.92822 0.00016 -0.00192 -0.00609 -0.00799 1.92023 A12 1.90949 0.00057 0.00235 0.00467 0.00696 1.91645 A13 2.01960 -0.00053 0.00017 -0.00500 -0.00484 2.01475 A14 2.17746 -0.00020 0.00171 0.00372 0.00541 2.18287 A15 2.08612 0.00073 -0.00187 0.00132 -0.00057 2.08556 A16 2.01577 0.00078 0.00176 0.00170 0.00345 2.01922 A17 2.17791 -0.00129 0.00173 -0.00430 -0.00258 2.17533 A18 2.08892 0.00052 -0.00354 0.00244 -0.00110 2.08782 A19 2.12828 -0.00024 0.00127 0.00050 0.00171 2.12999 A20 2.12544 0.00010 0.00126 -0.00048 0.00073 2.12617 A21 2.02941 0.00015 -0.00238 0.00005 -0.00239 2.02702 A22 2.12696 0.00027 -0.00105 -0.00177 -0.00281 2.12415 A23 2.12844 -0.00033 0.00145 0.00092 0.00237 2.13081 A24 2.02778 0.00006 -0.00040 0.00085 0.00045 2.02823 D1 3.10654 -0.00013 0.00324 -0.00403 -0.00078 3.10576 D2 -1.12962 0.00015 -0.00351 -0.00100 -0.00452 -1.13414 D3 0.97214 0.00034 0.00296 0.00588 0.00886 0.98099 D4 1.06465 -0.00034 0.00641 -0.00787 -0.00146 1.06319 D5 3.11168 -0.00007 -0.00035 -0.00485 -0.00520 3.10648 D6 -1.06975 0.00013 0.00613 0.00204 0.00818 -1.06157 D7 -1.06495 -0.00022 0.00465 -0.00609 -0.00144 -1.06639 D8 0.98208 0.00005 -0.00210 -0.00307 -0.00518 0.97690 D9 3.08384 0.00024 0.00437 0.00382 0.00820 3.09203 D10 1.31146 -0.00080 -0.13169 -0.09852 -0.23021 1.08125 D11 -1.83321 -0.00058 -0.13652 -0.08620 -0.22272 -2.05594 D12 -2.91282 -0.00061 -0.13528 -0.09845 -0.23372 3.13665 D13 0.22569 -0.00039 -0.14011 -0.08612 -0.22623 -0.00054 D14 -0.79403 -0.00080 -0.13213 -0.09895 -0.23108 -1.02510 D15 2.34449 -0.00058 -0.13696 -0.08663 -0.22359 2.12089 D16 -1.36139 0.00023 -0.04627 0.11212 0.06583 -1.29555 D17 1.74327 0.00048 -0.04802 0.10728 0.05923 1.80250 D18 2.79961 0.00052 -0.04683 0.11914 0.07231 2.87191 D19 -0.37892 0.00077 -0.04859 0.11430 0.06570 -0.31322 D20 0.73077 0.00046 -0.04101 0.11863 0.07765 0.80842 D21 -2.44776 0.00072 -0.04277 0.11379 0.07105 -2.37671 D22 -0.00715 -0.00014 0.00730 -0.01035 -0.00306 -0.01022 D23 3.13650 -0.00029 0.00540 -0.01073 -0.00533 3.13117 D24 3.13125 0.00008 0.00229 0.00240 0.00469 3.13594 D25 -0.00828 -0.00007 0.00040 0.00202 0.00242 -0.00585 D26 -3.10246 -0.00049 -0.00100 0.00046 -0.00054 -3.10300 D27 0.02666 0.00051 0.00714 0.00706 0.01419 0.04085 D28 0.00076 -0.00022 -0.00273 -0.00458 -0.00730 -0.00654 D29 3.12988 0.00078 0.00541 0.00201 0.00743 3.13731 Item Value Threshold Converged? Maximum Force 0.006238 0.000450 NO RMS Force 0.001209 0.000300 NO Maximum Displacement 0.370629 0.001800 NO RMS Displacement 0.102228 0.001200 NO Predicted change in Energy=-7.417114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.700849 2.012510 1.048071 2 1 0 -3.015091 1.584492 0.099945 3 1 0 -2.946367 3.068010 1.028627 4 6 0 -1.158318 1.852831 1.181058 5 1 0 -0.832457 2.310152 2.108434 6 1 0 -0.921313 0.795482 1.235976 7 6 0 -3.449277 1.331876 2.172846 8 1 0 -3.274204 0.275337 2.271273 9 6 0 -0.430928 2.482466 0.007669 10 1 0 -0.482204 1.938887 -0.918607 11 6 0 0.195426 3.639556 0.049292 12 1 0 0.668077 4.063231 -0.817373 13 1 0 0.264742 4.214137 0.954869 14 6 0 -4.270636 1.929166 2.999855 15 1 0 -4.467403 2.982804 2.937080 16 1 0 -4.785193 1.395932 3.777653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086687 0.000000 3 H 1.083854 1.751571 0.000000 4 C 1.556465 2.165275 2.167260 0.000000 5 H 2.168835 3.053604 2.491776 1.084137 0.000000 6 H 2.164072 2.509383 3.050937 1.084976 1.750229 7 C 1.512787 2.132897 2.139233 2.550202 2.794444 8 H 2.200620 2.548664 3.074194 2.855526 3.182627 9 C 2.540833 2.737292 2.777166 1.517359 2.145724 10 H 2.965742 2.752919 3.337475 2.207517 3.069771 11 C 3.468897 3.812253 3.340154 2.511156 2.657805 12 H 4.362912 4.533359 4.178802 3.495041 3.726290 13 H 3.694669 4.289899 3.410318 2.766230 2.481878 14 C 2.506121 3.178785 2.633704 3.605603 3.572234 15 H 2.762343 3.480492 2.441926 3.912863 3.788396 16 H 3.489309 4.085873 3.705978 4.483892 4.387050 6 7 8 9 10 6 H 0.000000 7 C 2.748826 0.000000 8 H 2.622686 1.075460 0.000000 9 C 2.143625 3.888737 4.252004 0.000000 10 H 2.478391 4.327709 4.553899 1.075218 0.000000 11 C 3.277817 4.808194 5.319164 1.316400 2.070817 12 H 4.173798 5.775319 6.279288 2.094594 2.417898 13 H 3.629456 4.856422 5.456300 2.092805 3.040494 14 C 3.951515 1.309706 2.063701 4.899253 5.450382 15 H 4.500320 2.084754 3.032722 5.012476 5.642508 16 H 4.663714 2.089063 2.409980 5.861140 6.392604 11 12 13 14 15 11 C 0.000000 12 H 1.074247 0.000000 13 H 1.074718 1.823813 0.000000 14 C 5.619339 6.596693 5.474734 0.000000 15 H 5.523823 6.452627 5.276223 1.073691 0.000000 16 H 6.613705 7.613600 6.435234 1.074280 1.823655 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537114 -0.170869 0.545704 2 1 0 0.412992 -0.847208 1.387161 3 1 0 0.414636 0.840051 0.916890 4 6 0 -0.577118 -0.465698 -0.500310 5 1 0 -0.481763 0.229733 -1.326529 6 1 0 -0.428605 -1.465528 -0.894592 7 6 0 1.926061 -0.342179 -0.028754 8 1 0 2.146698 -1.319199 -0.420372 9 6 0 -1.960017 -0.355634 0.114388 10 1 0 -2.248733 -1.165129 0.760496 11 6 0 -2.775726 0.663391 -0.056253 12 1 0 -3.733505 0.713930 0.427599 13 1 0 -2.521370 1.492796 -0.690610 14 6 0 2.843137 0.591879 -0.071639 15 1 0 2.659455 1.580684 0.304308 16 1 0 3.819493 0.414531 -0.483166 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1659540 1.4264715 1.3736285 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0475960667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997035 -0.076895 0.000571 -0.002927 Ang= -8.83 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722560. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692099902 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080529 0.000811821 0.000537361 2 1 0.000265789 -0.000065306 -0.000344437 3 1 0.000534581 -0.000035129 -0.000561141 4 6 0.000614488 0.002046962 -0.000275351 5 1 -0.000741164 0.000226575 -0.000133313 6 1 0.000573278 -0.000689448 -0.000144057 7 6 0.006920248 -0.004241615 -0.006567915 8 1 0.000318905 -0.001451791 -0.000310797 9 6 -0.003850171 -0.000356188 0.002248886 10 1 -0.000266193 -0.000663301 -0.000865958 11 6 0.000567695 -0.000146231 0.000603177 12 1 -0.000215303 -0.000746764 0.000347647 13 1 -0.000044366 -0.000105045 0.000179629 14 6 -0.004785188 0.004500521 0.005678849 15 1 -0.000638243 0.000776881 0.000017038 16 1 0.000665117 0.000138057 -0.000409615 ------------------------------------------------------------------- Cartesian Forces: Max 0.006920248 RMS 0.002135757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008791804 RMS 0.001484843 Search for a local minimum. Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -7.50D-04 DEPred=-7.42D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.84D-01 DXNew= 2.6941D+00 1.7529D+00 Trust test= 1.01D+00 RLast= 5.84D-01 DXMaxT set to 1.75D+00 ITU= 1 1 -1 1 1 1 1 1 0 0 0 -1 0 0 0 0 0 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00197 0.00246 0.01329 0.02297 Eigenvalues --- 0.02689 0.02828 0.03865 0.03981 0.04061 Eigenvalues --- 0.04560 0.05418 0.06051 0.09131 0.09393 Eigenvalues --- 0.12833 0.13136 0.15227 0.15760 0.15982 Eigenvalues --- 0.16018 0.16055 0.16402 0.20738 0.21919 Eigenvalues --- 0.23004 0.24167 0.28217 0.28995 0.36411 Eigenvalues --- 0.36550 0.37206 0.37218 0.37229 0.37232 Eigenvalues --- 0.37236 0.37242 0.37299 0.37357 0.42348 Eigenvalues --- 0.53927 0.87897 RFO step: Lambda=-4.96850775D-04 EMin= 1.44300835D-03 Quartic linear search produced a step of 0.32338. Iteration 1 RMS(Cart)= 0.06405561 RMS(Int)= 0.00156513 Iteration 2 RMS(Cart)= 0.00219120 RMS(Int)= 0.00001949 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00001942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05354 0.00025 0.00065 0.00063 0.00128 2.05483 R2 2.04819 -0.00015 0.00044 0.00028 0.00071 2.04890 R3 2.94129 -0.00312 0.00177 -0.00419 -0.00242 2.93887 R4 2.85875 -0.00229 -0.00405 -0.00300 -0.00705 2.85170 R5 2.04872 -0.00024 0.00009 -0.00062 -0.00053 2.04819 R6 2.05031 0.00079 -0.00004 0.00222 0.00218 2.05249 R7 2.86739 -0.00461 0.00115 -0.01064 -0.00949 2.85790 R8 2.03232 0.00145 -0.00012 0.00181 0.00169 2.03401 R9 2.47499 0.00879 -0.00110 0.00582 0.00472 2.47970 R10 2.03187 0.00109 -0.00041 0.00163 0.00122 2.03309 R11 2.48764 -0.00069 -0.00014 -0.00057 -0.00071 2.48693 R12 2.03003 -0.00067 0.00036 -0.00061 -0.00025 2.02978 R13 2.03092 0.00009 0.00014 -0.00022 -0.00009 2.03084 R14 2.02898 0.00088 -0.00049 0.00100 0.00052 2.02950 R15 2.03009 -0.00068 0.00024 -0.00095 -0.00071 2.02939 A1 1.87802 -0.00044 -0.00044 -0.00057 -0.00102 1.87700 A2 1.89729 0.00079 0.00041 0.00029 0.00070 1.89800 A3 1.90544 0.00104 -0.00045 0.00128 0.00082 1.90626 A4 1.90280 0.00034 0.00093 -0.00355 -0.00261 1.90019 A5 1.91710 0.00157 -0.00058 0.00797 0.00739 1.92449 A6 1.96126 -0.00319 0.00011 -0.00532 -0.00520 1.95606 A7 1.90466 0.00027 -0.00081 -0.00092 -0.00174 1.90292 A8 1.89736 0.00072 0.00133 0.00094 0.00226 1.89962 A9 1.94598 -0.00207 0.00105 -0.00487 -0.00384 1.94215 A10 1.87773 -0.00012 -0.00126 0.00256 0.00131 1.87903 A11 1.92023 0.00098 -0.00258 0.00067 -0.00193 1.91830 A12 1.91645 0.00028 0.00225 0.00187 0.00412 1.92057 A13 2.01475 0.00024 -0.00157 0.00136 -0.00029 2.01446 A14 2.18287 -0.00128 0.00175 -0.00155 0.00011 2.18298 A15 2.08556 0.00104 -0.00018 0.00029 0.00002 2.08558 A16 2.01922 0.00025 0.00112 -0.00159 -0.00050 2.01873 A17 2.17533 -0.00096 -0.00083 -0.00058 -0.00144 2.17389 A18 2.08782 0.00073 -0.00036 0.00266 0.00229 2.09012 A19 2.12999 -0.00050 0.00055 -0.00068 -0.00015 2.12984 A20 2.12617 0.00006 0.00024 -0.00115 -0.00093 2.12524 A21 2.02702 0.00044 -0.00077 0.00182 0.00103 2.02805 A22 2.12415 0.00068 -0.00091 0.00069 -0.00022 2.12393 A23 2.13081 -0.00064 0.00077 -0.00210 -0.00134 2.12947 A24 2.02823 -0.00004 0.00014 0.00141 0.00156 2.02979 D1 3.10576 -0.00003 -0.00025 -0.00557 -0.00582 3.09993 D2 -1.13414 0.00038 -0.00146 -0.00250 -0.00396 -1.13811 D3 0.98099 -0.00010 0.00286 -0.00262 0.00024 0.98123 D4 1.06319 -0.00013 -0.00047 -0.00308 -0.00355 1.05964 D5 3.10648 0.00029 -0.00168 0.00000 -0.00169 3.10479 D6 -1.06157 -0.00020 0.00264 -0.00013 0.00252 -1.05906 D7 -1.06639 -0.00024 -0.00047 -0.00718 -0.00764 -1.07403 D8 0.97690 0.00018 -0.00168 -0.00410 -0.00578 0.97112 D9 3.09203 -0.00030 0.00265 -0.00423 -0.00158 3.09045 D10 1.08125 -0.00050 -0.07444 0.01095 -0.06349 1.01776 D11 -2.05594 -0.00077 -0.07202 -0.01561 -0.08764 -2.14357 D12 3.13665 0.00049 -0.07558 0.01566 -0.05991 3.07674 D13 -0.00054 0.00022 -0.07316 -0.01090 -0.08405 -0.08459 D14 -1.02510 -0.00013 -0.07473 0.01316 -0.06158 -1.08668 D15 2.12089 -0.00040 -0.07231 -0.01341 -0.08572 2.03518 D16 -1.29555 0.00013 0.02129 0.10439 0.12568 -1.16987 D17 1.80250 0.00058 0.01915 0.11761 0.13676 1.93926 D18 2.87191 0.00050 0.02338 0.10833 0.13171 3.00362 D19 -0.31322 0.00095 0.02125 0.12155 0.14278 -0.17043 D20 0.80842 -0.00012 0.02511 0.10366 0.12877 0.93720 D21 -2.37671 0.00033 0.02297 0.11688 0.13985 -2.23686 D22 -0.01022 0.00043 -0.00099 0.02362 0.02263 0.01242 D23 3.13117 0.00037 -0.00172 0.02451 0.02279 -3.12923 D24 3.13594 0.00015 0.00152 -0.00394 -0.00242 3.13353 D25 -0.00585 0.00010 0.00078 -0.00305 -0.00226 -0.00812 D26 -3.10300 -0.00044 -0.00018 -0.01097 -0.01116 -3.11416 D27 0.04085 -0.00018 0.00459 -0.00735 -0.00277 0.03808 D28 -0.00654 0.00001 -0.00236 0.00263 0.00027 -0.00627 D29 3.13731 0.00027 0.00240 0.00625 0.00866 -3.13721 Item Value Threshold Converged? Maximum Force 0.008792 0.000450 NO RMS Force 0.001485 0.000300 NO Maximum Displacement 0.213461 0.001800 NO RMS Displacement 0.064034 0.001200 NO Predicted change in Energy=-3.396264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724849 1.988273 1.022189 2 1 0 -3.004390 1.516915 0.083017 3 1 0 -3.007607 3.033156 0.960339 4 6 0 -1.181520 1.893795 1.188932 5 1 0 -0.893242 2.399458 2.103232 6 1 0 -0.902808 0.848758 1.288408 7 6 0 -3.459933 1.314018 2.154569 8 1 0 -3.287691 0.256027 2.252138 9 6 0 -0.463333 2.511764 0.010167 10 1 0 -0.578507 1.997165 -0.927599 11 6 0 0.238542 3.623744 0.063077 12 1 0 0.712421 4.040221 -0.806237 13 1 0 0.377701 4.161746 0.982919 14 6 0 -4.249695 1.921458 3.008481 15 1 0 -4.440408 2.976650 2.948497 16 1 0 -4.740675 1.393722 3.804537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087367 0.000000 3 H 1.084232 1.751768 0.000000 4 C 1.555183 2.165166 2.164485 0.000000 5 H 2.166220 3.052392 2.485622 1.083855 0.000000 6 H 2.165457 2.513176 3.051132 1.086130 1.751770 7 C 1.509056 2.130731 2.141546 2.541606 2.787241 8 H 2.197781 2.524913 3.075653 2.872046 3.217119 9 C 2.532328 2.729835 2.765503 1.512337 2.139709 10 H 2.899748 2.671497 3.246247 2.203183 3.073570 11 C 3.518004 3.867265 3.419263 2.505364 2.634776 12 H 4.400962 4.579578 4.239526 3.489249 3.706112 13 H 3.788317 4.386741 3.568548 2.759930 2.444598 14 C 2.504990 3.205118 2.640746 3.567243 3.509093 15 H 2.762370 3.521924 2.451302 3.858626 3.691884 16 H 3.486904 4.108476 3.712241 4.445115 4.325353 6 7 8 9 10 6 H 0.000000 7 C 2.739634 0.000000 8 H 2.639654 1.076352 0.000000 9 C 2.143042 3.874618 4.253443 0.000000 10 H 2.516883 4.274233 4.525701 1.075864 0.000000 11 C 3.241090 4.836103 5.344888 1.316027 2.072382 12 H 4.145111 5.797163 6.298784 2.094062 2.419773 13 H 3.564957 4.920341 5.504604 2.091895 3.041352 14 C 3.912926 1.312202 2.066681 4.865684 5.382944 15 H 4.449543 2.087102 3.035698 4.966590 5.558578 16 H 4.621376 2.090227 2.411526 5.826055 6.330948 11 12 13 14 15 11 C 0.000000 12 H 1.074115 0.000000 13 H 1.074672 1.824249 0.000000 14 C 5.631825 6.607861 5.525810 0.000000 15 H 5.535065 6.463811 5.336864 1.073964 0.000000 16 H 6.615445 7.615737 6.466936 1.073905 1.824452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.550979 -0.263571 0.543239 2 1 0 0.423435 -1.074935 1.255832 3 1 0 0.433210 0.668419 1.084613 4 6 0 -0.566169 -0.364212 -0.534000 5 1 0 -0.468829 0.466962 -1.222779 6 1 0 -0.425446 -1.280012 -1.100733 7 6 0 1.931077 -0.345913 -0.061574 8 1 0 2.159689 -1.268230 -0.567145 9 6 0 -1.940268 -0.351542 0.097552 10 1 0 -2.185459 -1.210551 0.697107 11 6 0 -2.804326 0.634724 -0.014742 12 1 0 -3.761464 0.611786 0.472170 13 1 0 -2.594635 1.505827 -0.608148 14 6 0 2.827436 0.611839 -0.028051 15 1 0 2.634066 1.548751 0.460010 16 1 0 3.793057 0.504027 -0.485463 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3020659 1.4234342 1.3765380 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2074282355 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998316 -0.057954 -0.000598 -0.002475 Ang= -6.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722403. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692494664 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256916 0.000866844 -0.001326014 2 1 0.000502070 0.000224194 -0.000064221 3 1 0.000160558 -0.000342467 0.000059547 4 6 -0.000298715 0.001099480 0.000328227 5 1 -0.000516194 -0.000230657 0.000217370 6 1 0.000332953 -0.000193265 -0.000464072 7 6 0.004826114 -0.003051182 -0.002208670 8 1 -0.000026677 -0.000782336 -0.000397503 9 6 -0.001922001 -0.000406791 0.001198567 10 1 -0.000177427 -0.000356431 -0.000641442 11 6 0.001170000 -0.000016601 0.000147610 12 1 -0.000318525 -0.000520893 0.000272136 13 1 -0.000376047 0.000194449 -0.000034963 14 6 -0.002872758 0.002896708 0.003204336 15 1 -0.000442697 0.000556044 0.000114430 16 1 0.000216262 0.000062903 -0.000405338 ------------------------------------------------------------------- Cartesian Forces: Max 0.004826114 RMS 0.001282448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005388643 RMS 0.000886975 Search for a local minimum. Step number 23 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 23 DE= -3.95D-04 DEPred=-3.40D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 2.9481D+00 1.1369D+00 Trust test= 1.16D+00 RLast= 3.79D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 -1 1 1 1 1 1 0 0 0 -1 0 0 0 0 0 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00145 0.00205 0.00245 0.01416 0.02229 Eigenvalues --- 0.02693 0.02835 0.03840 0.04029 0.04061 Eigenvalues --- 0.04690 0.05440 0.06066 0.09088 0.09233 Eigenvalues --- 0.12910 0.13221 0.15208 0.15764 0.15973 Eigenvalues --- 0.15994 0.16038 0.16415 0.20507 0.21891 Eigenvalues --- 0.22970 0.24261 0.28358 0.28774 0.35929 Eigenvalues --- 0.36428 0.37125 0.37219 0.37232 0.37235 Eigenvalues --- 0.37236 0.37242 0.37307 0.37355 0.38876 Eigenvalues --- 0.53938 0.71726 RFO step: Lambda=-1.44511663D-04 EMin= 1.44814596D-03 Quartic linear search produced a step of 0.38302. Iteration 1 RMS(Cart)= 0.02711374 RMS(Int)= 0.00028660 Iteration 2 RMS(Cart)= 0.00044507 RMS(Int)= 0.00002028 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05483 -0.00017 0.00049 -0.00059 -0.00010 2.05473 R2 2.04890 -0.00038 0.00027 -0.00112 -0.00084 2.04806 R3 2.93887 -0.00195 -0.00093 -0.00358 -0.00451 2.93436 R4 2.85170 -0.00046 -0.00270 0.00135 -0.00135 2.85035 R5 2.04819 -0.00006 -0.00020 -0.00019 -0.00039 2.04780 R6 2.05249 0.00023 0.00084 0.00068 0.00151 2.05400 R7 2.85790 -0.00196 -0.00363 -0.00459 -0.00823 2.84968 R8 2.03401 0.00073 0.00065 0.00096 0.00161 2.03562 R9 2.47970 0.00539 0.00181 0.00564 0.00745 2.48715 R10 2.03309 0.00075 0.00047 0.00163 0.00210 2.03519 R11 2.48693 -0.00002 -0.00027 0.00025 -0.00002 2.48691 R12 2.02978 -0.00056 -0.00010 -0.00116 -0.00126 2.02853 R13 2.03084 0.00002 -0.00003 -0.00021 -0.00025 2.03059 R14 2.02950 0.00062 0.00020 0.00110 0.00130 2.03080 R15 2.02939 -0.00043 -0.00027 -0.00084 -0.00111 2.02828 A1 1.87700 -0.00028 -0.00039 0.00093 0.00052 1.87752 A2 1.89800 0.00032 0.00027 -0.00013 0.00016 1.89815 A3 1.90626 0.00112 0.00032 0.00741 0.00772 1.91398 A4 1.90019 0.00066 -0.00100 0.00082 -0.00019 1.90000 A5 1.92449 0.00069 0.00283 -0.00047 0.00233 1.92682 A6 1.95606 -0.00243 -0.00199 -0.00822 -0.01021 1.94585 A7 1.90292 -0.00015 -0.00067 0.00015 -0.00052 1.90240 A8 1.89962 0.00037 0.00086 -0.00145 -0.00059 1.89902 A9 1.94215 -0.00065 -0.00147 0.00046 -0.00102 1.94113 A10 1.87903 0.00000 0.00050 0.00011 0.00061 1.87965 A11 1.91830 0.00078 -0.00074 0.00644 0.00570 1.92401 A12 1.92057 -0.00033 0.00158 -0.00575 -0.00417 1.91640 A13 2.01446 0.00028 -0.00011 0.00207 0.00188 2.01634 A14 2.18298 -0.00112 0.00004 -0.00389 -0.00392 2.17906 A15 2.08558 0.00084 0.00001 0.00228 0.00221 2.08779 A16 2.01873 -0.00007 -0.00019 -0.00206 -0.00229 2.01644 A17 2.17389 0.00003 -0.00055 0.00349 0.00290 2.17680 A18 2.09012 0.00005 0.00088 -0.00114 -0.00030 2.08982 A19 2.12984 -0.00044 -0.00006 -0.00184 -0.00191 2.12793 A20 2.12524 0.00017 -0.00036 0.00031 -0.00006 2.12519 A21 2.02805 0.00028 0.00040 0.00163 0.00201 2.03007 A22 2.12393 0.00054 -0.00008 0.00184 0.00174 2.12567 A23 2.12947 -0.00044 -0.00051 -0.00228 -0.00281 2.12666 A24 2.02979 -0.00011 0.00060 0.00044 0.00102 2.03081 D1 3.09993 0.00016 -0.00223 0.00556 0.00332 3.10325 D2 -1.13811 0.00027 -0.00152 0.00496 0.00343 -1.13467 D3 0.98123 -0.00031 0.00009 -0.00289 -0.00281 0.97842 D4 1.05964 -0.00005 -0.00136 0.00407 0.00272 1.06236 D5 3.10479 0.00007 -0.00065 0.00347 0.00283 3.10762 D6 -1.05906 -0.00051 0.00096 -0.00438 -0.00341 -1.06247 D7 -1.07403 0.00022 -0.00293 0.00952 0.00659 -1.06744 D8 0.97112 0.00034 -0.00221 0.00892 0.00670 0.97782 D9 3.09045 -0.00024 -0.00060 0.00107 0.00046 3.09091 D10 1.01776 -0.00052 -0.02432 -0.02116 -0.04550 0.97226 D11 -2.14357 -0.00033 -0.03357 0.00646 -0.02712 -2.17069 D12 3.07674 0.00022 -0.02295 -0.01584 -0.03877 3.03797 D13 -0.08459 0.00041 -0.03219 0.01179 -0.02039 -0.10498 D14 -1.08668 -0.00011 -0.02358 -0.02072 -0.04429 -1.13097 D15 2.03518 0.00008 -0.03283 0.00691 -0.02591 2.00926 D16 -1.16987 0.00002 0.04814 0.00265 0.05079 -1.11908 D17 1.93926 0.00027 0.05238 0.01308 0.06546 2.00472 D18 3.00362 0.00011 0.05045 -0.00216 0.04828 3.05190 D19 -0.17043 0.00036 0.05469 0.00827 0.06295 -0.10749 D20 0.93720 -0.00016 0.04932 -0.00273 0.04660 0.98380 D21 -2.23686 0.00009 0.05357 0.00770 0.06127 -2.17559 D22 0.01242 0.00006 0.00867 -0.00950 -0.00084 0.01158 D23 -3.12923 -0.00015 0.00873 -0.01991 -0.01118 -3.14041 D24 3.13353 0.00025 -0.00093 0.01916 0.01824 -3.13142 D25 -0.00812 0.00004 -0.00087 0.00875 0.00789 -0.00023 D26 -3.11416 -0.00019 -0.00427 -0.00542 -0.00970 -3.12386 D27 0.03808 -0.00049 -0.00106 -0.01730 -0.01837 0.01972 D28 -0.00627 0.00007 0.00011 0.00540 0.00551 -0.00076 D29 -3.13721 -0.00023 0.00332 -0.00648 -0.00316 -3.14037 Item Value Threshold Converged? Maximum Force 0.005389 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.082990 0.001800 NO RMS Displacement 0.027065 0.001200 NO Predicted change in Energy=-1.096746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.734855 1.979346 1.011089 2 1 0 -2.997295 1.492253 0.075075 3 1 0 -3.035720 3.017764 0.935191 4 6 0 -1.194029 1.915100 1.192498 5 1 0 -0.924322 2.433536 2.105062 6 1 0 -0.897303 0.875330 1.303178 7 6 0 -3.454211 1.305681 2.152928 8 1 0 -3.292237 0.244465 2.242099 9 6 0 -0.479735 2.527518 0.014049 10 1 0 -0.619204 2.022557 -0.926930 11 6 0 0.259863 3.614699 0.068139 12 1 0 0.736033 4.021207 -0.803817 13 1 0 0.421617 4.143552 0.989437 14 6 0 -4.237730 1.918816 3.014553 15 1 0 -4.430909 2.974153 2.952730 16 1 0 -4.725957 1.390893 3.811387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087317 0.000000 3 H 1.083786 1.751702 0.000000 4 C 1.552798 2.163146 2.161920 0.000000 5 H 2.163584 3.050259 2.483531 1.083647 0.000000 6 H 2.163508 2.509741 3.049306 1.086931 1.752642 7 C 1.508341 2.135663 2.142252 2.530264 2.770322 8 H 2.199062 2.517928 3.076524 2.880132 3.227667 9 C 2.525895 2.722793 2.760780 1.507983 2.139819 10 H 2.869453 2.634493 3.208969 2.198623 3.074894 11 C 3.540038 3.887660 3.459622 2.503322 2.635621 12 H 4.417029 4.594105 4.272841 3.485126 3.706623 13 H 3.827214 4.422036 3.636416 2.759989 2.445470 14 C 2.505228 3.218877 2.641261 3.547395 3.474303 15 H 2.763369 3.540081 2.453348 3.833719 3.647871 16 H 3.486034 4.118079 3.711618 4.428079 4.295472 6 7 8 9 10 6 H 0.000000 7 C 2.728563 0.000000 8 H 2.648636 1.077203 0.000000 9 C 2.136806 3.862019 4.252847 0.000000 10 H 2.523261 4.246963 4.511038 1.076976 0.000000 11 C 3.220015 4.844817 5.357425 1.316015 2.073122 12 H 4.123561 5.802979 6.306215 2.092393 2.417939 13 H 3.538256 4.942597 5.528540 2.091742 3.042102 14 C 3.895655 1.316144 2.072220 4.847274 5.351615 15 H 4.428595 2.092229 3.041836 4.944401 5.521448 16 H 4.606030 2.091671 2.415060 5.808794 6.302068 11 12 13 14 15 11 C 0.000000 12 H 1.073449 0.000000 13 H 1.074542 1.824715 0.000000 14 C 5.637883 6.613495 5.546175 0.000000 15 H 5.543871 6.473427 5.363676 1.074651 0.000000 16 H 6.619337 7.619186 6.483676 1.073318 1.825118 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556526 -0.307042 0.537931 2 1 0 0.423949 -1.171491 1.184002 3 1 0 0.445250 0.579769 1.150936 4 6 0 -0.559770 -0.314519 -0.541425 5 1 0 -0.454646 0.566337 -1.163785 6 1 0 -0.426634 -1.186030 -1.177162 7 6 0 1.929047 -0.345762 -0.086394 8 1 0 2.164993 -1.243140 -0.633577 9 6 0 -1.928956 -0.346934 0.089678 10 1 0 -2.156942 -1.232376 0.658793 11 6 0 -2.817796 0.619597 0.002055 12 1 0 -3.775079 0.555737 0.483537 13 1 0 -2.625049 1.516300 -0.557777 14 6 0 2.820083 0.619417 -0.004424 15 1 0 2.625089 1.525238 0.539948 16 1 0 3.784261 0.541109 -0.469442 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3833220 1.4237650 1.3785647 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3251051632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999612 -0.027848 -0.000152 -0.001012 Ang= -3.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722403. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692585238 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000496030 0.000533799 -0.000123009 2 1 0.000017068 -0.000083038 0.000405374 3 1 -0.000129331 -0.000088666 0.000230353 4 6 -0.000400348 -0.000024196 0.000367174 5 1 -0.000117331 -0.000111049 0.000092571 6 1 0.000072804 0.000102054 -0.000172836 7 6 -0.001193372 -0.000739234 -0.000678625 8 1 0.000506840 0.000197116 0.000294466 9 6 0.000471077 -0.000278870 -0.000327585 10 1 -0.000042530 0.000105374 -0.000107458 11 6 0.000030097 0.000196136 -0.000050498 12 1 0.000010777 -0.000135364 0.000020688 13 1 -0.000004440 0.000081043 0.000024200 14 6 -0.000114502 0.000172457 -0.000387226 15 1 0.000137758 -0.000000451 0.000165893 16 1 0.000259405 0.000072890 0.000246518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193372 RMS 0.000318096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551741 RMS 0.000178315 Search for a local minimum. Step number 24 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 DE= -9.06D-05 DEPred=-1.10D-04 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 2.9481D+00 5.0217D-01 Trust test= 8.26D-01 RLast= 1.67D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 0 0 0 -1 0 0 0 0 0 1 ITU= 1 1 1 0 Eigenvalues --- 0.00143 0.00203 0.00246 0.01582 0.02247 Eigenvalues --- 0.02810 0.02906 0.03796 0.04041 0.04139 Eigenvalues --- 0.04695 0.05447 0.06037 0.09064 0.09267 Eigenvalues --- 0.12849 0.13127 0.15200 0.15769 0.15944 Eigenvalues --- 0.16012 0.16031 0.16372 0.20603 0.21569 Eigenvalues --- 0.22473 0.24266 0.28500 0.29077 0.36131 Eigenvalues --- 0.36459 0.37074 0.37219 0.37233 0.37235 Eigenvalues --- 0.37237 0.37251 0.37294 0.37371 0.39009 Eigenvalues --- 0.53959 0.69639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-8.43094915D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86982 0.13018 Iteration 1 RMS(Cart)= 0.01026449 RMS(Int)= 0.00007283 Iteration 2 RMS(Cart)= 0.00009987 RMS(Int)= 0.00001974 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05473 -0.00032 0.00001 -0.00077 -0.00076 2.05398 R2 2.04806 -0.00007 0.00011 -0.00042 -0.00032 2.04774 R3 2.93436 0.00000 0.00059 -0.00119 -0.00060 2.93376 R4 2.85035 0.00005 0.00018 -0.00018 0.00000 2.85035 R5 2.04780 0.00000 0.00005 -0.00016 -0.00011 2.04768 R6 2.05400 -0.00010 -0.00020 0.00009 -0.00011 2.05389 R7 2.84968 0.00055 0.00107 -0.00021 0.00086 2.85054 R8 2.03562 -0.00009 -0.00021 0.00013 -0.00008 2.03554 R9 2.48715 -0.00004 -0.00097 0.00166 0.00069 2.48785 R10 2.03519 0.00005 -0.00027 0.00059 0.00032 2.03551 R11 2.48691 0.00014 0.00000 0.00033 0.00033 2.48724 R12 2.02853 -0.00006 0.00016 -0.00048 -0.00032 2.02821 R13 2.03059 0.00006 0.00003 0.00007 0.00011 2.03070 R14 2.03080 -0.00003 -0.00017 0.00019 0.00002 2.03081 R15 2.02828 0.00003 0.00014 -0.00020 -0.00006 2.02822 A1 1.87752 0.00009 -0.00007 0.00202 0.00195 1.87947 A2 1.89815 0.00002 -0.00002 0.00012 0.00010 1.89825 A3 1.91398 -0.00011 -0.00100 0.00007 -0.00093 1.91305 A4 1.90000 0.00020 0.00002 0.00216 0.00219 1.90219 A5 1.92682 -0.00013 -0.00030 -0.00074 -0.00104 1.92578 A6 1.94585 -0.00006 0.00133 -0.00342 -0.00209 1.94376 A7 1.90240 -0.00023 0.00007 -0.00047 -0.00040 1.90199 A8 1.89902 -0.00004 0.00008 -0.00059 -0.00051 1.89851 A9 1.94113 0.00047 0.00013 0.00123 0.00136 1.94249 A10 1.87965 0.00007 -0.00008 -0.00006 -0.00014 1.87950 A11 1.92401 0.00005 -0.00074 0.00310 0.00236 1.92636 A12 1.91640 -0.00033 0.00054 -0.00327 -0.00273 1.91367 A13 2.01634 0.00009 -0.00024 0.00061 0.00028 2.01662 A14 2.17906 -0.00033 0.00051 -0.00244 -0.00202 2.17703 A15 2.08779 0.00024 -0.00029 0.00181 0.00143 2.08922 A16 2.01644 0.00004 0.00030 -0.00022 0.00008 2.01652 A17 2.17680 0.00011 -0.00038 0.00090 0.00053 2.17733 A18 2.08982 -0.00015 0.00004 -0.00065 -0.00061 2.08921 A19 2.12793 -0.00014 0.00025 -0.00127 -0.00102 2.12691 A20 2.12519 0.00011 0.00001 0.00049 0.00049 2.12568 A21 2.03007 0.00003 -0.00026 0.00078 0.00052 2.03059 A22 2.12567 0.00005 -0.00023 0.00072 0.00046 2.12613 A23 2.12666 0.00001 0.00037 -0.00065 -0.00031 2.12635 A24 2.03081 -0.00005 -0.00013 0.00004 -0.00012 2.03069 D1 3.10325 0.00022 -0.00043 0.00262 0.00219 3.10544 D2 -1.13467 0.00015 -0.00045 0.00195 0.00150 -1.13317 D3 0.97842 0.00000 0.00037 -0.00174 -0.00137 0.97705 D4 1.06236 -0.00001 -0.00035 -0.00106 -0.00141 1.06095 D5 3.10762 -0.00008 -0.00037 -0.00173 -0.00210 3.10552 D6 -1.06247 -0.00022 0.00044 -0.00542 -0.00498 -1.06745 D7 -1.06744 0.00006 -0.00086 0.00062 -0.00023 -1.06767 D8 0.97782 -0.00002 -0.00087 -0.00005 -0.00092 0.97690 D9 3.09091 -0.00016 -0.00006 -0.00373 -0.00379 3.08712 D10 0.97226 0.00024 0.00592 0.00864 0.01456 0.98682 D11 -2.17069 -0.00021 0.00353 -0.01488 -0.01134 -2.18204 D12 3.03797 0.00020 0.00505 0.01071 0.01575 3.05372 D13 -0.10498 -0.00024 0.00265 -0.01281 -0.01015 -0.11513 D14 -1.13097 0.00033 0.00577 0.01065 0.01641 -1.11457 D15 2.00926 -0.00012 0.00337 -0.01287 -0.00950 1.99977 D16 -1.11908 0.00003 -0.00661 0.02282 0.01621 -1.10287 D17 2.00472 -0.00001 -0.00852 0.02455 0.01603 2.02075 D18 3.05190 -0.00003 -0.00629 0.02050 0.01421 3.06611 D19 -0.10749 -0.00006 -0.00819 0.02223 0.01404 -0.09345 D20 0.98380 0.00006 -0.00607 0.02070 0.01463 0.99843 D21 -2.17559 0.00002 -0.00798 0.02244 0.01446 -2.16113 D22 0.01158 0.00005 0.00011 0.00756 0.00768 0.01925 D23 -3.14041 0.00055 0.00146 0.02086 0.02232 -3.11809 D24 -3.13142 -0.00041 -0.00237 -0.01685 -0.01923 3.13253 D25 -0.00023 0.00008 -0.00103 -0.00356 -0.00459 -0.00482 D26 -3.12386 -0.00006 0.00126 -0.00407 -0.00281 -3.12666 D27 0.01972 -0.00002 0.00239 -0.00345 -0.00105 0.01866 D28 -0.00076 -0.00009 -0.00072 -0.00226 -0.00298 -0.00373 D29 -3.14037 -0.00005 0.00041 -0.00164 -0.00123 3.14159 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.029621 0.001800 NO RMS Displacement 0.010264 0.001200 NO Predicted change in Energy=-2.324339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.740770 1.979103 1.006105 2 1 0 -2.998173 1.488585 0.070945 3 1 0 -3.047995 3.015444 0.929698 4 6 0 -1.200649 1.921288 1.192866 5 1 0 -0.936673 2.441461 2.106047 6 1 0 -0.900690 0.882760 1.305888 7 6 0 -3.458547 1.302257 2.147056 8 1 0 -3.278993 0.244858 2.246770 9 6 0 -0.482645 2.531191 0.014782 10 1 0 -0.628813 2.030924 -0.927877 11 6 0 0.267552 3.611216 0.070502 12 1 0 0.747197 4.013491 -0.801307 13 1 0 0.435958 4.136609 0.992653 14 6 0 -4.238365 1.915955 3.012192 15 1 0 -4.434105 2.970790 2.949700 16 1 0 -4.710282 1.390939 3.820649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086917 0.000000 3 H 1.083619 1.752495 0.000000 4 C 1.552480 2.162645 2.163128 0.000000 5 H 2.162964 3.049491 2.484137 1.083587 0.000000 6 H 2.162806 2.508295 3.049719 1.086872 1.752455 7 C 1.508341 2.134690 2.141383 2.528197 2.767546 8 H 2.199214 2.521891 3.076392 2.870653 3.214239 9 C 2.527182 2.723612 2.766333 1.508441 2.141864 10 H 2.864145 2.627858 3.205044 2.199219 3.077013 11 C 3.548118 3.894935 3.476495 2.504230 2.638547 12 H 4.423956 4.600410 4.289051 3.485418 3.709367 13 H 3.840131 4.433377 3.660451 2.761559 2.448936 14 C 2.504229 3.220506 2.638681 3.540861 3.463874 15 H 2.761954 3.542042 2.450245 3.826638 3.636478 16 H 3.485194 4.123243 3.709422 4.416338 4.275931 6 7 8 9 10 6 H 0.000000 7 C 2.725101 0.000000 8 H 2.636002 1.077161 0.000000 9 C 2.135191 3.861718 4.246016 0.000000 10 H 2.526243 4.241881 4.504649 1.077143 0.000000 11 C 3.214878 4.850482 5.352242 1.316189 2.073054 12 H 4.117922 5.807918 6.301078 2.091824 2.416608 13 H 3.531611 4.953116 5.524436 2.092230 3.042380 14 C 3.888321 1.316511 2.073362 4.844421 5.344738 15 H 4.421200 2.092833 3.042877 4.941764 5.513546 16 H 4.592958 2.091798 2.416441 5.801527 6.294161 11 12 13 14 15 11 C 0.000000 12 H 1.073283 0.000000 13 H 1.074598 1.824917 0.000000 14 C 5.641874 6.618026 5.555100 0.000000 15 H 5.550271 6.480986 5.376493 1.074661 0.000000 16 H 6.616046 7.617371 6.482287 1.073289 1.825035 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558977 -0.318096 0.537237 2 1 0 0.425317 -1.196761 1.162913 3 1 0 0.452820 0.555506 1.169518 4 6 0 -0.556894 -0.299154 -0.541960 5 1 0 -0.448852 0.594709 -1.144868 6 1 0 -0.425208 -1.156827 -1.196442 7 6 0 1.930191 -0.347462 -0.090459 8 1 0 2.156827 -1.226449 -0.670369 9 6 0 -1.927480 -0.346336 0.086260 10 1 0 -2.150985 -1.238677 0.646626 11 6 0 -2.822836 0.615088 0.006529 12 1 0 -3.781035 0.537960 0.483857 13 1 0 -2.635337 1.519165 -0.543243 14 6 0 2.819035 0.619146 0.003495 15 1 0 2.625484 1.514146 0.565997 16 1 0 3.775007 0.558115 -0.480596 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4124383 1.4226727 1.3782857 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3223621723 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.008344 -0.000083 -0.000252 Ang= -0.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692595800 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167525 -0.000085262 -0.000334660 2 1 0.000041697 0.000064428 -0.000031694 3 1 -0.000027255 -0.000007664 0.000020153 4 6 -0.000290495 -0.000114879 0.000022895 5 1 0.000101306 0.000024989 -0.000033703 6 1 -0.000000719 -0.000028523 -0.000028712 7 6 0.000187238 0.000330652 0.000960008 8 1 -0.000304669 0.000034535 -0.000192083 9 6 0.000268062 0.000189723 -0.000082284 10 1 0.000031117 0.000016321 0.000078310 11 6 -0.000046647 -0.000144787 0.000042716 12 1 0.000038797 0.000034913 -0.000050150 13 1 -0.000032607 0.000046435 -0.000036525 14 6 0.000635749 -0.000213643 -0.000103368 15 1 -0.000186262 -0.000115003 -0.000162685 16 1 -0.000247786 -0.000032234 -0.000068218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960008 RMS 0.000215196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507365 RMS 0.000121751 Search for a local minimum. Step number 25 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 DE= -1.06D-05 DEPred=-2.32D-05 R= 4.54D-01 Trust test= 4.54D-01 RLast= 5.88D-02 DXMaxT set to 1.75D+00 ITU= 0 1 1 1 1 -1 1 1 1 1 1 0 0 0 -1 0 0 0 0 0 ITU= 1 1 1 1 0 Eigenvalues --- 0.00144 0.00220 0.00246 0.01786 0.02254 Eigenvalues --- 0.02771 0.03689 0.03801 0.04064 0.04303 Eigenvalues --- 0.04668 0.05398 0.05990 0.09124 0.09260 Eigenvalues --- 0.12839 0.13052 0.15217 0.15775 0.15926 Eigenvalues --- 0.16020 0.16033 0.16317 0.20439 0.21084 Eigenvalues --- 0.22267 0.24272 0.28432 0.29054 0.36181 Eigenvalues --- 0.36441 0.37064 0.37221 0.37231 0.37234 Eigenvalues --- 0.37236 0.37247 0.37292 0.37335 0.39432 Eigenvalues --- 0.53967 0.70711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-2.85311786D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62727 0.32928 0.04345 Iteration 1 RMS(Cart)= 0.00571674 RMS(Int)= 0.00001427 Iteration 2 RMS(Cart)= 0.00001934 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05398 -0.00001 0.00029 -0.00032 -0.00003 2.05394 R2 2.04774 0.00000 0.00015 -0.00012 0.00003 2.04777 R3 2.93376 0.00006 0.00042 -0.00032 0.00010 2.93387 R4 2.85035 0.00029 0.00006 0.00059 0.00065 2.85100 R5 2.04768 0.00001 0.00006 -0.00002 0.00004 2.04773 R6 2.05389 0.00002 -0.00002 -0.00001 -0.00003 2.05386 R7 2.85054 0.00022 0.00004 0.00057 0.00061 2.85115 R8 2.03554 -0.00010 -0.00004 -0.00014 -0.00018 2.03536 R9 2.48785 -0.00051 -0.00058 -0.00007 -0.00065 2.48720 R10 2.03551 -0.00008 -0.00021 0.00003 -0.00018 2.03532 R11 2.48724 -0.00008 -0.00012 0.00000 -0.00012 2.48711 R12 2.02821 0.00007 0.00017 -0.00003 0.00015 2.02836 R13 2.03070 -0.00001 -0.00003 0.00004 0.00001 2.03071 R14 2.03081 -0.00007 -0.00006 -0.00007 -0.00013 2.03069 R15 2.02822 0.00007 0.00007 0.00008 0.00015 2.02837 A1 1.87947 -0.00002 -0.00075 0.00068 -0.00007 1.87940 A2 1.89825 -0.00002 -0.00004 0.00003 -0.00001 1.89824 A3 1.91305 0.00009 0.00001 0.00004 0.00005 1.91310 A4 1.90219 0.00005 -0.00081 0.00086 0.00006 1.90224 A5 1.92578 -0.00002 0.00029 -0.00051 -0.00023 1.92555 A6 1.94376 -0.00008 0.00122 -0.00103 0.00020 1.94395 A7 1.90199 -0.00002 0.00017 0.00010 0.00027 1.90227 A8 1.89851 -0.00008 0.00022 -0.00023 -0.00001 1.89850 A9 1.94249 0.00031 -0.00046 0.00123 0.00077 1.94326 A10 1.87950 0.00004 0.00003 -0.00002 0.00001 1.87951 A11 1.92636 -0.00017 -0.00113 0.00031 -0.00082 1.92555 A12 1.91367 -0.00009 0.00120 -0.00143 -0.00023 1.91344 A13 2.01662 -0.00002 -0.00018 0.00015 -0.00001 2.01661 A14 2.17703 0.00010 0.00092 -0.00060 0.00035 2.17738 A15 2.08922 -0.00007 -0.00063 0.00044 -0.00016 2.08905 A16 2.01652 -0.00005 0.00007 -0.00005 0.00002 2.01653 A17 2.17733 0.00009 -0.00032 0.00030 -0.00002 2.17730 A18 2.08921 -0.00004 0.00024 -0.00025 0.00000 2.08920 A19 2.12691 0.00000 0.00046 -0.00045 0.00001 2.12692 A20 2.12568 0.00003 -0.00018 0.00036 0.00018 2.12586 A21 2.03059 -0.00003 -0.00028 0.00009 -0.00019 2.03040 A22 2.12613 -0.00006 -0.00025 0.00007 -0.00018 2.12595 A23 2.12635 0.00009 0.00024 0.00017 0.00041 2.12676 A24 2.03069 -0.00003 0.00000 -0.00023 -0.00023 2.03047 D1 3.10544 -0.00003 -0.00096 0.00066 -0.00030 3.10514 D2 -1.13317 -0.00003 -0.00071 0.00056 -0.00015 -1.13332 D3 0.97705 0.00000 0.00063 -0.00060 0.00004 0.97708 D4 1.06095 -0.00002 0.00041 -0.00065 -0.00024 1.06071 D5 3.10552 -0.00002 0.00066 -0.00075 -0.00009 3.10543 D6 -1.06745 0.00001 0.00200 -0.00190 0.00010 -1.06735 D7 -1.06767 0.00003 -0.00020 0.00008 -0.00012 -1.06780 D8 0.97690 0.00002 0.00005 -0.00002 0.00003 0.97693 D9 3.08712 0.00005 0.00139 -0.00118 0.00022 3.08734 D10 0.98682 -0.00013 -0.00345 0.00394 0.00049 0.98731 D11 -2.18204 0.00012 0.00541 0.00382 0.00922 -2.17282 D12 3.05372 -0.00011 -0.00419 0.00448 0.00030 3.05402 D13 -0.11513 0.00014 0.00467 0.00436 0.00903 -0.10611 D14 -1.11457 -0.00011 -0.00419 0.00454 0.00035 -1.11422 D15 1.99977 0.00013 0.00467 0.00441 0.00908 2.00884 D16 -1.10287 -0.00002 -0.00825 -0.00238 -0.01062 -1.11350 D17 2.02075 -0.00002 -0.00882 -0.00243 -0.01125 2.00950 D18 3.06611 -0.00009 -0.00739 -0.00354 -0.01093 3.05518 D19 -0.09345 -0.00008 -0.00797 -0.00359 -0.01156 -0.10501 D20 0.99843 0.00001 -0.00748 -0.00282 -0.01030 0.98813 D21 -2.16113 0.00002 -0.00805 -0.00288 -0.01093 -2.17206 D22 0.01925 0.00010 -0.00282 0.00267 -0.00015 0.01910 D23 -3.11809 -0.00034 -0.00783 -0.00074 -0.00858 -3.12667 D24 3.13253 0.00036 0.00638 0.00254 0.00891 3.14144 D25 -0.00482 -0.00008 0.00137 -0.00088 0.00049 -0.00433 D26 -3.12666 -0.00001 0.00147 -0.00085 0.00062 -3.12604 D27 0.01866 -0.00006 0.00119 -0.00116 0.00003 0.01869 D28 -0.00373 0.00000 0.00087 -0.00090 -0.00003 -0.00377 D29 3.14159 -0.00005 0.00059 -0.00122 -0.00062 3.14097 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.015324 0.001800 NO RMS Displacement 0.005716 0.001200 NO Predicted change in Energy=-6.299309D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738534 1.981493 1.009209 2 1 0 -2.999857 1.494232 0.073454 3 1 0 -3.042588 3.019027 0.936150 4 6 0 -1.198099 1.918133 1.191989 5 1 0 -0.929823 2.435304 2.105648 6 1 0 -0.901321 0.878361 1.301758 7 6 0 -3.456132 1.304215 2.150471 8 1 0 -3.279702 0.246131 2.247428 9 6 0 -0.479845 2.528638 0.013956 10 1 0 -0.621298 2.025457 -0.927759 11 6 0 0.264578 3.612616 0.068791 12 1 0 0.744143 4.015350 -0.802946 13 1 0 0.427848 4.141487 0.989884 14 6 0 -4.239450 1.916322 3.013046 15 1 0 -4.438705 2.970299 2.948401 16 1 0 -4.717208 1.389806 3.817190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086900 0.000000 3 H 1.083635 1.752447 0.000000 4 C 1.552535 2.162671 2.163229 0.000000 5 H 2.163229 3.049667 2.484398 1.083610 0.000000 6 H 2.162831 2.508363 3.049778 1.086855 1.752462 7 C 1.508685 2.135016 2.141536 2.528694 2.768322 8 H 2.199439 2.522347 3.076464 2.870995 3.214733 9 C 2.528156 2.724701 2.767413 1.508763 2.141580 10 H 2.869925 2.634800 3.213096 2.199443 3.076478 11 C 3.544522 3.891544 3.470160 2.504450 2.638455 12 H 4.421484 4.598005 4.284442 3.485740 3.709262 13 H 3.833005 4.426847 3.647840 2.761857 2.449339 14 C 2.504468 3.218067 2.638548 3.544865 3.470784 15 H 2.762026 3.537567 2.449627 3.833218 3.648110 16 H 3.485685 4.120165 3.709327 4.422096 4.285642 6 7 8 9 10 6 H 0.000000 7 C 2.725568 0.000000 8 H 2.636418 1.077066 0.000000 9 C 2.135296 3.862925 4.247050 0.000000 10 H 2.522893 4.246407 4.507208 1.077046 0.000000 11 C 3.218024 4.848277 5.351785 1.316124 2.072912 12 H 4.120441 5.806482 6.301041 2.091839 2.416544 13 H 3.537224 4.947967 5.522784 2.092278 3.042310 14 C 3.892169 1.316168 2.072879 4.848103 5.350970 15 H 4.427271 2.092362 3.042326 4.947586 5.521770 16 H 4.598909 2.091791 2.416313 5.806614 6.300402 11 12 13 14 15 11 C 0.000000 12 H 1.073360 0.000000 13 H 1.074604 1.824881 0.000000 14 C 5.642014 6.618452 5.552317 0.000000 15 H 5.552081 6.482796 5.375018 1.074592 0.000000 16 H 6.618880 7.620071 6.483595 1.073368 1.824915 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557994 -0.308606 0.539285 2 1 0 0.425336 -1.176794 1.179598 3 1 0 0.451127 0.575317 1.156962 4 6 0 -0.558182 -0.308829 -0.539842 5 1 0 -0.451580 0.575014 -1.157634 6 1 0 -0.425696 -1.177115 -1.179984 7 6 0 1.929533 -0.346879 -0.088047 8 1 0 2.156974 -1.234907 -0.653510 9 6 0 -1.929355 -0.346780 0.088497 10 1 0 -2.156089 -1.234248 0.655081 11 6 0 -2.821020 0.617421 0.002280 12 1 0 -3.779462 0.547274 0.480370 13 1 0 -2.630180 1.517232 -0.553324 14 6 0 2.820992 0.617614 -0.002299 15 1 0 2.629860 1.517861 0.552474 16 1 0 3.779940 0.546721 -0.479282 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4123644 1.4222993 1.3777702 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3035102776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005913 0.000015 0.000212 Ang= 0.68 deg. Keep R1 ints in memory in canonical form, NReq=4722433. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692602220 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032488 -0.000020471 -0.000083252 2 1 0.000003716 0.000011267 0.000000526 3 1 -0.000006186 -0.000015336 0.000016876 4 6 -0.000088424 -0.000004593 -0.000005079 5 1 0.000020295 0.000004147 -0.000004920 6 1 -0.000000766 -0.000014492 -0.000006919 7 6 -0.000011613 0.000030087 0.000159710 8 1 -0.000003824 0.000022897 -0.000013772 9 6 0.000032142 0.000059053 -0.000003604 10 1 0.000011983 -0.000001805 0.000012103 11 6 0.000010380 -0.000031221 0.000014083 12 1 0.000013582 0.000005275 -0.000011025 13 1 -0.000009992 0.000008526 -0.000017242 14 6 -0.000045495 -0.000069333 -0.000116300 15 1 0.000034499 0.000002490 0.000030093 16 1 0.000007213 0.000013509 0.000028722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159710 RMS 0.000039642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096344 RMS 0.000023779 Search for a local minimum. Step number 26 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 DE= -6.42D-06 DEPred=-6.30D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-02 DXNew= 2.9481D+00 1.0063D-01 Trust test= 1.02D+00 RLast= 3.35D-02 DXMaxT set to 1.75D+00 ITU= 1 0 1 1 1 1 -1 1 1 1 1 1 0 0 0 -1 0 0 0 0 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00144 0.00219 0.00246 0.01744 0.02267 Eigenvalues --- 0.02819 0.03674 0.04029 0.04111 0.04431 Eigenvalues --- 0.04680 0.05359 0.05968 0.09110 0.09244 Eigenvalues --- 0.12774 0.13045 0.15188 0.15762 0.15928 Eigenvalues --- 0.15985 0.16030 0.16287 0.20228 0.20899 Eigenvalues --- 0.21941 0.24284 0.27785 0.29039 0.36111 Eigenvalues --- 0.36428 0.37066 0.37211 0.37228 0.37234 Eigenvalues --- 0.37236 0.37255 0.37291 0.37319 0.38857 Eigenvalues --- 0.53982 0.70417 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-9.45823080D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99473 -0.00566 0.00541 0.00553 Iteration 1 RMS(Cart)= 0.00084510 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05394 -0.00001 0.00001 -0.00003 -0.00002 2.05393 R2 2.04777 -0.00001 0.00001 -0.00005 -0.00004 2.04774 R3 2.93387 -0.00001 0.00003 -0.00016 -0.00013 2.93374 R4 2.85100 0.00008 0.00000 0.00026 0.00027 2.85127 R5 2.04773 0.00000 0.00000 0.00001 0.00002 2.04774 R6 2.05386 0.00001 -0.00001 0.00005 0.00004 2.05390 R7 2.85115 0.00005 0.00003 0.00005 0.00008 2.85123 R8 2.03536 -0.00002 -0.00001 -0.00005 -0.00006 2.03530 R9 2.48720 -0.00006 -0.00005 -0.00005 -0.00009 2.48710 R10 2.03532 -0.00001 -0.00001 -0.00001 -0.00002 2.03530 R11 2.48711 -0.00001 0.00000 -0.00004 -0.00005 2.48707 R12 2.02836 0.00002 0.00001 0.00003 0.00004 2.02840 R13 2.03071 -0.00001 0.00000 -0.00003 -0.00003 2.03068 R14 2.03069 -0.00001 -0.00001 0.00000 -0.00001 2.03067 R15 2.02837 0.00001 0.00001 0.00002 0.00003 2.02840 A1 1.87940 0.00000 -0.00002 0.00006 0.00003 1.87943 A2 1.89824 0.00000 0.00000 0.00013 0.00013 1.89837 A3 1.91310 0.00002 -0.00003 0.00023 0.00020 1.91330 A4 1.90224 0.00001 -0.00002 0.00004 0.00001 1.90226 A5 1.92555 -0.00001 0.00000 -0.00019 -0.00019 1.92536 A6 1.94395 -0.00002 0.00008 -0.00025 -0.00017 1.94378 A7 1.90227 -0.00001 0.00001 0.00011 0.00011 1.90238 A8 1.89850 -0.00003 0.00001 -0.00012 -0.00011 1.89839 A9 1.94326 0.00010 -0.00001 0.00045 0.00043 1.94369 A10 1.87951 0.00001 0.00000 -0.00002 -0.00003 1.87948 A11 1.92555 -0.00004 -0.00005 -0.00017 -0.00023 1.92532 A12 1.91344 -0.00003 0.00005 -0.00025 -0.00019 1.91324 A13 2.01661 -0.00002 -0.00001 -0.00008 -0.00010 2.01651 A14 2.17738 0.00002 0.00004 0.00003 0.00007 2.17745 A15 2.08905 0.00000 -0.00003 0.00007 0.00004 2.08909 A16 2.01653 -0.00002 0.00001 -0.00008 -0.00007 2.01646 A17 2.17730 0.00004 -0.00002 0.00014 0.00012 2.17742 A18 2.08920 -0.00002 0.00001 -0.00005 -0.00004 2.08916 A19 2.12692 0.00000 0.00002 -0.00005 -0.00003 2.12689 A20 2.12586 0.00001 -0.00001 0.00009 0.00008 2.12594 A21 2.03040 -0.00001 -0.00002 -0.00003 -0.00005 2.03035 A22 2.12595 -0.00001 -0.00001 0.00000 -0.00002 2.12593 A23 2.12676 0.00002 0.00002 0.00012 0.00013 2.12689 A24 2.03047 -0.00001 0.00000 -0.00011 -0.00011 2.03036 D1 3.10514 0.00000 -0.00004 0.00034 0.00030 3.10544 D2 -1.13332 -0.00001 -0.00003 0.00030 0.00027 -1.13306 D3 0.97708 0.00000 0.00003 0.00020 0.00023 0.97731 D4 1.06071 -0.00001 0.00000 0.00018 0.00018 1.06088 D5 3.10543 -0.00001 0.00001 0.00014 0.00015 3.10558 D6 -1.06735 -0.00001 0.00007 0.00003 0.00011 -1.06724 D7 -1.06780 0.00001 -0.00003 0.00055 0.00052 -1.06727 D8 0.97693 0.00001 -0.00003 0.00052 0.00049 0.97742 D9 3.08734 0.00001 0.00004 0.00041 0.00045 3.08779 D10 0.98731 -0.00001 0.00009 -0.00042 -0.00033 0.98698 D11 -2.17282 0.00001 0.00023 0.00044 0.00066 -2.17215 D12 3.05402 0.00000 0.00004 -0.00032 -0.00028 3.05374 D13 -0.10611 0.00001 0.00018 0.00053 0.00071 -0.10540 D14 -1.11422 -0.00001 0.00006 -0.00058 -0.00051 -1.11473 D15 2.00884 0.00000 0.00020 0.00028 0.00048 2.00932 D16 -1.11350 0.00000 -0.00040 -0.00144 -0.00184 -1.11534 D17 2.00950 0.00001 -0.00048 -0.00074 -0.00122 2.00828 D18 3.05518 -0.00003 -0.00036 -0.00176 -0.00212 3.05306 D19 -0.10501 -0.00001 -0.00044 -0.00106 -0.00150 -0.10650 D20 0.98813 0.00000 -0.00036 -0.00147 -0.00183 0.98630 D21 -2.17206 0.00001 -0.00044 -0.00077 -0.00121 -2.17327 D22 0.01910 -0.00005 -0.00008 -0.00173 -0.00181 0.01729 D23 -3.12667 0.00002 -0.00014 0.00034 0.00020 -3.12647 D24 3.14144 -0.00003 0.00006 -0.00084 -0.00078 3.14066 D25 -0.00433 0.00003 0.00000 0.00122 0.00123 -0.00310 D26 -3.12604 -0.00001 0.00008 -0.00047 -0.00039 -3.12643 D27 0.01869 -0.00002 0.00011 -0.00086 -0.00075 0.01795 D28 -0.00377 0.00000 0.00000 0.00026 0.00026 -0.00351 D29 3.14097 -0.00001 0.00003 -0.00013 -0.00010 3.14087 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003547 0.001800 NO RMS Displacement 0.000845 0.001200 YES Predicted change in Energy=-1.865219D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738668 1.981437 1.009003 2 1 0 -3.000293 1.494334 0.073260 3 1 0 -3.042591 3.019006 0.936191 4 6 0 -1.198291 1.917825 1.191619 5 1 0 -0.929756 2.434589 2.105441 6 1 0 -0.901741 0.877921 1.300983 7 6 0 -3.456101 1.304318 2.150648 8 1 0 -3.280075 0.246170 2.247317 9 6 0 -0.479469 2.528494 0.013963 10 1 0 -0.619421 2.024585 -0.927575 11 6 0 0.264246 3.612922 0.068949 12 1 0 0.744480 4.015422 -0.802555 13 1 0 0.426026 4.142653 0.989794 14 6 0 -4.239533 1.916423 3.013046 15 1 0 -4.437801 2.970619 2.949043 16 1 0 -4.717007 1.390153 3.817541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086891 0.000000 3 H 1.083615 1.752445 0.000000 4 C 1.552467 2.162703 2.163166 0.000000 5 H 2.163258 3.049748 2.484504 1.083618 0.000000 6 H 2.162707 2.508225 3.049682 1.086877 1.752470 7 C 1.508825 2.135277 2.141507 2.528602 2.768027 8 H 2.199476 2.522442 3.076373 2.871019 3.214546 9 C 2.528509 2.725355 2.767797 1.508807 2.141462 10 H 2.871133 2.636549 3.214693 2.199425 3.076296 11 C 3.544423 3.891741 3.469872 2.504548 2.638449 12 H 4.421669 4.598507 4.284622 3.485829 3.709251 13 H 3.832299 4.426432 3.646472 2.762065 2.449551 14 C 2.504598 3.218107 2.638501 3.544961 3.470859 15 H 2.762117 3.537792 2.449597 3.832928 3.647653 16 H 3.485876 4.120388 3.709315 4.422134 4.285488 6 7 8 9 10 6 H 0.000000 7 C 2.725527 0.000000 8 H 2.636500 1.077036 0.000000 9 C 2.135211 3.863207 4.247384 0.000000 10 H 2.522105 4.247469 4.507969 1.077035 0.000000 11 C 3.218332 4.848103 5.351870 1.316100 2.072858 12 H 4.120537 5.806580 6.301272 2.091819 2.416462 13 H 3.538118 4.947185 5.522602 2.092290 3.042281 14 C 3.892365 1.316119 2.072835 4.848424 5.352140 15 H 4.427099 2.092303 3.042265 4.947582 5.522968 16 H 4.599098 2.091838 2.416418 5.806872 6.301496 11 12 13 14 15 11 C 0.000000 12 H 1.073383 0.000000 13 H 1.074590 1.824861 0.000000 14 C 5.641794 6.618534 5.551314 0.000000 15 H 5.551283 6.482448 5.373000 1.074587 0.000000 16 H 6.618575 7.620051 6.482531 1.073385 1.824861 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557975 -0.308508 0.539603 2 1 0 0.425481 -1.176248 1.180542 3 1 0 0.451135 0.575846 1.156632 4 6 0 -0.558143 -0.309493 -0.539487 5 1 0 -0.451504 0.573779 -1.158104 6 1 0 -0.425659 -1.178378 -1.178854 7 6 0 1.929546 -0.346789 -0.087997 8 1 0 2.157165 -1.235266 -0.652625 9 6 0 -1.929636 -0.346805 0.088295 10 1 0 -2.157294 -1.234595 0.653984 11 6 0 -2.820762 0.617864 0.002104 12 1 0 -3.779559 0.547853 0.479554 13 1 0 -2.629084 1.518084 -0.552520 14 6 0 2.821030 0.617635 -0.002480 15 1 0 2.629393 1.518619 0.550910 16 1 0 3.779868 0.546874 -0.479740 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4086613 1.4223424 1.3777144 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3005452755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000226 0.000010 0.000017 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722433. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692602340 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024370 0.000011562 0.000005534 2 1 -0.000004550 -0.000002607 0.000014538 3 1 -0.000007862 0.000000996 0.000002207 4 6 -0.000009896 -0.000003216 0.000004055 5 1 -0.000006083 -0.000001950 0.000002385 6 1 0.000004120 0.000002252 0.000002187 7 6 -0.000056566 -0.000018458 -0.000025835 8 1 0.000010028 0.000003310 0.000003596 9 6 0.000009908 -0.000020508 -0.000012091 10 1 -0.000000719 0.000007174 -0.000003162 11 6 -0.000000352 0.000018469 -0.000004712 12 1 0.000004370 -0.000000647 0.000001085 13 1 0.000004764 -0.000002311 0.000000404 14 6 0.000063393 0.000010638 0.000034686 15 1 -0.000021471 -0.000002601 -0.000013865 16 1 -0.000013453 -0.000002104 -0.000011012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063393 RMS 0.000016480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026903 RMS 0.000007537 Search for a local minimum. Step number 27 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 DE= -1.20D-07 DEPred=-1.87D-07 R= 6.44D-01 Trust test= 6.44D-01 RLast= 5.09D-03 DXMaxT set to 1.75D+00 ITU= 0 1 0 1 1 1 1 -1 1 1 1 1 1 0 0 0 -1 0 0 0 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00149 0.00229 0.00247 0.01947 0.02406 Eigenvalues --- 0.02879 0.03618 0.04054 0.04218 0.04589 Eigenvalues --- 0.05075 0.05303 0.05981 0.09117 0.09227 Eigenvalues --- 0.12735 0.13113 0.15051 0.15779 0.15903 Eigenvalues --- 0.15939 0.16029 0.16206 0.19758 0.20806 Eigenvalues --- 0.21735 0.24281 0.26821 0.29194 0.35733 Eigenvalues --- 0.36427 0.37060 0.37175 0.37227 0.37232 Eigenvalues --- 0.37236 0.37252 0.37312 0.37348 0.38121 Eigenvalues --- 0.54095 0.69794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.26637548D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74652 0.31552 -0.03487 -0.02534 -0.00182 Iteration 1 RMS(Cart)= 0.00064672 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05393 -0.00001 -0.00002 0.00000 -0.00002 2.05390 R2 2.04774 0.00000 0.00000 0.00000 0.00000 2.04774 R3 2.93374 0.00000 0.00001 -0.00003 -0.00002 2.93372 R4 2.85127 0.00000 -0.00003 0.00006 0.00003 2.85129 R5 2.04774 0.00000 -0.00001 0.00000 0.00000 2.04774 R6 2.05390 0.00000 -0.00001 0.00001 0.00000 2.05390 R7 2.85123 0.00002 0.00003 0.00005 0.00008 2.85131 R8 2.03530 0.00000 0.00000 -0.00001 -0.00001 2.03530 R9 2.48710 -0.00001 0.00002 -0.00003 -0.00002 2.48709 R10 2.03530 0.00000 0.00001 -0.00001 0.00000 2.03530 R11 2.48707 0.00002 0.00001 0.00002 0.00003 2.48710 R12 2.02840 0.00000 -0.00001 0.00002 0.00000 2.02840 R13 2.03068 0.00000 0.00001 -0.00001 0.00000 2.03068 R14 2.03067 0.00000 0.00000 0.00001 0.00000 2.03068 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 1.87943 0.00000 0.00004 -0.00001 0.00003 1.87946 A2 1.89837 0.00000 -0.00003 0.00005 0.00002 1.89838 A3 1.91330 -0.00001 -0.00006 -0.00002 -0.00008 1.91322 A4 1.90226 0.00000 0.00006 0.00002 0.00008 1.90234 A5 1.92536 -0.00001 0.00001 -0.00005 -0.00004 1.92532 A6 1.94378 0.00001 -0.00002 0.00001 -0.00001 1.94377 A7 1.90238 -0.00001 -0.00002 0.00000 -0.00003 1.90235 A8 1.89839 0.00000 0.00001 -0.00002 -0.00001 1.89838 A9 1.94369 0.00001 -0.00003 0.00010 0.00008 1.94377 A10 1.87948 0.00000 0.00000 -0.00003 -0.00002 1.87946 A11 1.92532 0.00000 0.00008 -0.00006 0.00002 1.92534 A12 1.91324 -0.00001 -0.00005 0.00000 -0.00004 1.91320 A13 2.01651 0.00000 0.00004 -0.00006 -0.00003 2.01648 A14 2.17745 0.00000 -0.00006 0.00004 -0.00002 2.17743 A15 2.08909 0.00001 0.00002 0.00002 0.00004 2.08913 A16 2.01646 0.00001 0.00002 0.00000 0.00002 2.01648 A17 2.17742 0.00000 -0.00001 0.00002 0.00000 2.17743 A18 2.08916 -0.00001 -0.00001 -0.00002 -0.00003 2.08914 A19 2.12689 0.00000 -0.00002 0.00003 0.00000 2.12690 A20 2.12594 0.00000 0.00000 0.00000 0.00001 2.12594 A21 2.03035 0.00000 0.00002 -0.00003 -0.00001 2.03034 A22 2.12593 0.00000 0.00001 0.00000 0.00001 2.12594 A23 2.12689 0.00000 -0.00002 0.00003 0.00001 2.12690 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03034 D1 3.10544 0.00001 -0.00003 0.00002 0.00000 3.10543 D2 -1.13306 0.00000 -0.00003 -0.00002 -0.00005 -1.13310 D3 0.97731 0.00000 -0.00010 0.00004 -0.00006 0.97725 D4 1.06088 0.00000 -0.00009 0.00000 -0.00009 1.06079 D5 3.10558 0.00000 -0.00009 -0.00005 -0.00014 3.10544 D6 -1.06724 0.00000 -0.00016 0.00001 -0.00015 -1.06739 D7 -1.06727 0.00000 -0.00013 0.00004 -0.00009 -1.06737 D8 0.97742 -0.00001 -0.00014 0.00000 -0.00014 0.97728 D9 3.08779 -0.00001 -0.00020 0.00005 -0.00015 3.08764 D10 0.98698 0.00001 0.00043 0.00015 0.00057 0.98755 D11 -2.17215 0.00000 0.00005 0.00016 0.00020 -2.17195 D12 3.05374 0.00000 0.00045 0.00009 0.00054 3.05428 D13 -0.10540 -0.00001 0.00007 0.00010 0.00017 -0.10523 D14 -1.11473 0.00001 0.00052 0.00009 0.00061 -1.11412 D15 2.00932 0.00000 0.00014 0.00010 0.00024 2.00956 D16 -1.11534 0.00000 0.00034 0.00077 0.00111 -1.11423 D17 2.00828 0.00000 0.00017 0.00085 0.00102 2.00930 D18 3.05306 0.00000 0.00033 0.00075 0.00108 3.05414 D19 -0.10650 0.00000 0.00016 0.00083 0.00099 -0.10552 D20 0.98630 0.00001 0.00031 0.00081 0.00112 0.98742 D21 -2.17327 0.00000 0.00013 0.00090 0.00103 -2.17224 D22 0.01729 0.00003 0.00066 -0.00006 0.00060 0.01789 D23 -3.12647 -0.00001 0.00000 -0.00016 -0.00016 -3.12663 D24 3.14066 0.00002 0.00026 -0.00005 0.00021 3.14087 D25 -0.00310 -0.00002 -0.00039 -0.00015 -0.00055 -0.00365 D26 -3.12643 0.00000 0.00004 -0.00009 -0.00005 -3.12648 D27 0.01795 0.00001 0.00013 -0.00006 0.00007 0.01802 D28 -0.00351 0.00000 -0.00014 0.00000 -0.00014 -0.00365 D29 3.14087 0.00000 -0.00005 0.00003 -0.00002 3.14084 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002575 0.001800 NO RMS Displacement 0.000647 0.001200 YES Predicted change in Energy=-3.297428D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738796 1.981488 1.009087 2 1 0 -3.000408 1.494246 0.073426 3 1 0 -3.043000 3.018975 0.936263 4 6 0 -1.198405 1.918167 1.191616 5 1 0 -0.929933 2.435088 2.105368 6 1 0 -0.901679 0.878329 1.301125 7 6 0 -3.456028 1.304248 2.150806 8 1 0 -3.279314 0.246250 2.247815 9 6 0 -0.479638 2.528750 0.013830 10 1 0 -0.620363 2.025300 -0.927836 11 6 0 0.264826 3.612682 0.068854 12 1 0 0.745009 4.015118 -0.802710 13 1 0 0.427389 4.141984 0.989806 14 6 0 -4.239712 1.916191 3.013076 15 1 0 -4.438795 2.970207 2.948596 16 1 0 -4.717148 1.389847 3.817545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086880 0.000000 3 H 1.083615 1.752456 0.000000 4 C 1.552459 2.162700 2.163219 0.000000 5 H 2.163231 3.049727 2.484509 1.083618 0.000000 6 H 2.162694 2.508239 3.049713 1.086877 1.752456 7 C 1.508840 2.135227 2.141494 2.528597 2.768035 8 H 2.199468 2.522548 3.076364 2.870722 3.214170 9 C 2.528602 2.725442 2.768037 1.508847 2.141511 10 H 2.870775 2.636126 3.214253 2.199474 3.076375 11 C 3.544937 3.892242 3.470822 2.504600 2.638479 12 H 4.422121 4.598974 4.285481 3.485886 3.709292 13 H 3.833124 4.427196 3.647961 2.762118 2.449550 14 C 2.504593 3.217989 2.638447 3.545034 3.470997 15 H 2.762111 3.537516 2.449511 3.833261 3.648218 16 H 3.485879 4.120257 3.709261 4.422236 4.285682 6 7 8 9 10 6 H 0.000000 7 C 2.725447 0.000000 8 H 2.636075 1.077032 0.000000 9 C 2.135214 3.863284 4.247197 0.000000 10 H 2.522489 4.247228 4.507749 1.077033 0.000000 11 C 3.218061 4.848520 5.351791 1.316116 2.072856 12 H 4.120334 5.806960 6.301210 2.091838 2.416458 13 H 3.537624 4.947887 5.522588 2.092307 3.042283 14 C 3.892351 1.316110 2.072847 4.848594 5.351857 15 H 4.427336 2.092300 3.042274 4.947995 5.522680 16 H 4.599111 2.091834 2.416450 5.807051 6.301277 11 12 13 14 15 11 C 0.000000 12 H 1.073385 0.000000 13 H 1.074589 1.824855 0.000000 14 C 5.642463 6.619151 5.552441 0.000000 15 H 5.552454 6.483515 5.374910 1.074588 0.000000 16 H 6.619195 7.620628 6.483566 1.073384 1.824853 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558131 -0.308699 0.539471 2 1 0 0.425741 -1.176852 1.179853 3 1 0 0.451535 0.575266 1.157101 4 6 0 -0.558158 -0.308937 -0.539431 5 1 0 -0.451582 0.574758 -1.157454 6 1 0 -0.425759 -1.177370 -1.179429 7 6 0 1.929601 -0.346712 -0.088400 8 1 0 2.156804 -1.234617 -0.654086 9 6 0 -1.929633 -0.346728 0.088458 10 1 0 -2.156849 -1.234452 0.654426 11 6 0 -2.821207 0.617535 0.002121 12 1 0 -3.779962 0.547180 0.479609 13 1 0 -2.629997 1.517699 -0.552752 14 6 0 2.821254 0.617485 -0.002231 15 1 0 2.630073 1.517814 0.552384 16 1 0 3.780060 0.546905 -0.479582 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4133857 1.4220919 1.3775556 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2967986304 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\TS\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000235 -0.000013 -0.000008 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722433. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692602372 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009890 0.000001905 0.000008345 2 1 -0.000002239 -0.000001885 0.000001760 3 1 -0.000002248 0.000001431 -0.000002009 4 6 -0.000000671 0.000001764 -0.000007350 5 1 0.000001080 -0.000000265 -0.000000076 6 1 0.000001879 -0.000001507 0.000000643 7 6 -0.000004468 -0.000002337 -0.000006705 8 1 -0.000000668 -0.000001936 -0.000000172 9 6 -0.000004005 0.000008642 0.000003527 10 1 0.000002950 -0.000001759 -0.000000176 11 6 -0.000002772 -0.000004215 -0.000002135 12 1 0.000001292 -0.000001685 0.000000953 13 1 0.000000424 -0.000000152 0.000000641 14 6 -0.000000676 0.000001205 0.000003047 15 1 -0.000001548 0.000000627 -0.000000790 16 1 0.000001779 0.000000167 0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009890 RMS 0.000003236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006647 RMS 0.000001812 Search for a local minimum. Step number 28 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 DE= -3.26D-08 DEPred=-3.30D-08 R= 9.88D-01 Trust test= 9.88D-01 RLast= 2.96D-03 DXMaxT set to 1.75D+00 ITU= 0 0 1 0 1 1 1 1 -1 1 1 1 1 1 0 0 0 -1 0 0 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00162 0.00222 0.00248 0.01837 0.02512 Eigenvalues --- 0.02877 0.03569 0.04055 0.04184 0.04661 Eigenvalues --- 0.05052 0.05314 0.05982 0.08973 0.09158 Eigenvalues --- 0.12802 0.13117 0.15039 0.15780 0.15935 Eigenvalues --- 0.15945 0.16029 0.16183 0.20019 0.20837 Eigenvalues --- 0.21726 0.24222 0.26861 0.29330 0.35532 Eigenvalues --- 0.36477 0.37052 0.37176 0.37228 0.37233 Eigenvalues --- 0.37236 0.37254 0.37292 0.37329 0.38065 Eigenvalues --- 0.54492 0.70181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-6.39823543D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.93122 0.04593 0.02840 -0.00225 -0.00330 Iteration 1 RMS(Cart)= 0.00011341 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R2 2.04774 0.00000 0.00000 0.00001 0.00000 2.04774 R3 2.93372 0.00000 0.00000 -0.00001 -0.00001 2.93371 R4 2.85129 0.00000 0.00000 0.00000 0.00000 2.85129 R5 2.04774 0.00000 0.00000 0.00000 0.00000 2.04774 R6 2.05390 0.00000 0.00000 0.00001 0.00001 2.05391 R7 2.85131 0.00000 0.00000 -0.00002 -0.00002 2.85128 R8 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R9 2.48709 0.00000 0.00000 0.00000 0.00000 2.48709 R10 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R11 2.48710 -0.00001 0.00000 -0.00001 -0.00001 2.48709 R12 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 1.87946 0.00000 0.00000 -0.00001 -0.00001 1.87945 A2 1.89838 0.00000 0.00000 0.00001 0.00000 1.89839 A3 1.91322 0.00000 0.00000 -0.00004 -0.00004 1.91318 A4 1.90234 0.00000 0.00000 0.00002 0.00002 1.90236 A5 1.92532 0.00000 0.00000 0.00001 0.00001 1.92533 A6 1.94377 0.00001 0.00000 0.00002 0.00002 1.94378 A7 1.90235 0.00000 0.00000 0.00001 0.00001 1.90236 A8 1.89838 0.00000 0.00000 0.00001 0.00001 1.89839 A9 1.94377 0.00000 -0.00001 0.00003 0.00002 1.94379 A10 1.87946 0.00000 0.00000 -0.00001 -0.00001 1.87945 A11 1.92534 0.00000 0.00001 -0.00001 -0.00001 1.92533 A12 1.91320 0.00000 0.00000 -0.00002 -0.00002 1.91318 A13 2.01648 0.00000 0.00000 0.00000 0.00000 2.01648 A14 2.17743 0.00000 -0.00001 0.00000 0.00000 2.17743 A15 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A16 2.01648 0.00000 0.00000 0.00000 0.00000 2.01648 A17 2.17743 0.00000 0.00000 0.00001 0.00001 2.17743 A18 2.08914 0.00000 0.00000 0.00000 0.00000 2.08913 A19 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A20 2.12594 0.00000 0.00000 0.00000 0.00000 2.12595 A21 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A22 2.12594 0.00000 0.00000 0.00000 0.00000 2.12595 A23 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A24 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 D1 3.10543 0.00000 0.00000 0.00000 0.00000 3.10543 D2 -1.13310 0.00000 0.00000 -0.00001 -0.00001 -1.13311 D3 0.97725 0.00000 -0.00001 -0.00001 -0.00001 0.97724 D4 1.06079 0.00000 0.00000 0.00000 0.00000 1.06078 D5 3.10544 0.00000 0.00000 -0.00001 -0.00001 3.10543 D6 -1.06739 0.00000 -0.00001 -0.00001 -0.00002 -1.06741 D7 -1.06737 0.00000 -0.00001 -0.00004 -0.00004 -1.06741 D8 0.97728 0.00000 0.00000 -0.00005 -0.00005 0.97723 D9 3.08764 0.00000 -0.00001 -0.00005 -0.00006 3.08758 D10 0.98755 0.00000 0.00002 -0.00019 -0.00017 0.98738 D11 -2.17195 0.00000 -0.00002 -0.00023 -0.00024 -2.17219 D12 3.05428 0.00000 0.00002 -0.00023 -0.00021 3.05407 D13 -0.10523 0.00000 -0.00001 -0.00027 -0.00028 -0.10550 D14 -1.11412 0.00000 0.00003 -0.00019 -0.00016 -1.11428 D15 2.00956 0.00000 -0.00001 -0.00022 -0.00023 2.00933 D16 -1.11423 0.00000 -0.00004 -0.00008 -0.00012 -1.11435 D17 2.00930 0.00000 -0.00005 0.00006 0.00001 2.00931 D18 3.05414 0.00000 -0.00004 -0.00010 -0.00013 3.05401 D19 -0.10552 0.00000 -0.00005 0.00004 -0.00001 -0.10552 D20 0.98742 0.00000 -0.00004 -0.00006 -0.00010 0.98732 D21 -2.17224 0.00000 -0.00006 0.00008 0.00002 -2.17221 D22 0.01789 0.00000 0.00002 0.00008 0.00011 0.01799 D23 -3.12663 0.00000 0.00003 0.00004 0.00007 -3.12656 D24 3.14087 0.00000 -0.00001 0.00005 0.00004 3.14091 D25 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D26 -3.12648 0.00000 0.00001 -0.00011 -0.00010 -3.12658 D27 0.01802 0.00000 0.00001 -0.00009 -0.00009 0.01793 D28 -0.00365 0.00000 -0.00001 0.00004 0.00003 -0.00362 D29 3.14084 0.00000 0.00000 0.00005 0.00005 3.14089 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000322 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-1.575271D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5525 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5088 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.077 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.077 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.6851 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7694 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.6196 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.996 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.313 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3697 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.9968 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.7691 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.3696 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.6851 -DE/DX = 0.0 ! ! A11 A(5,4,9) 110.3138 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.6182 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.536 -DE/DX = 0.0 ! ! A14 A(1,7,14) 124.7578 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.6984 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5359 -DE/DX = 0.0 ! ! A17 A(4,9,11) 124.7574 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6987 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8623 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8075 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.33 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8074 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8625 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3299 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.9281 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -64.9221 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 55.9923 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.7787 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 177.9285 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -61.1572 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -61.1556 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 55.9942 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 176.9086 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 56.5826 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) -124.4437 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 174.9972 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) -6.0291 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -63.8345 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) 115.1391 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -63.8407 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) 115.1241 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 174.9894 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) -6.0457 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 56.575 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) -124.4601 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) 1.0249 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) -179.1429 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 179.9588 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -0.209 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) -179.1339 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) 1.0323 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -0.2092 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 179.9571 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738796 1.981488 1.009087 2 1 0 -3.000408 1.494246 0.073426 3 1 0 -3.043000 3.018975 0.936263 4 6 0 -1.198405 1.918167 1.191616 5 1 0 -0.929933 2.435088 2.105368 6 1 0 -0.901679 0.878329 1.301125 7 6 0 -3.456028 1.304248 2.150806 8 1 0 -3.279314 0.246250 2.247815 9 6 0 -0.479638 2.528750 0.013830 10 1 0 -0.620363 2.025300 -0.927836 11 6 0 0.264826 3.612682 0.068854 12 1 0 0.745009 4.015118 -0.802710 13 1 0 0.427389 4.141984 0.989806 14 6 0 -4.239712 1.916191 3.013076 15 1 0 -4.438795 2.970207 2.948596 16 1 0 -4.717148 1.389847 3.817545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086880 0.000000 3 H 1.083615 1.752456 0.000000 4 C 1.552459 2.162700 2.163219 0.000000 5 H 2.163231 3.049727 2.484509 1.083618 0.000000 6 H 2.162694 2.508239 3.049713 1.086877 1.752456 7 C 1.508840 2.135227 2.141494 2.528597 2.768035 8 H 2.199468 2.522548 3.076364 2.870722 3.214170 9 C 2.528602 2.725442 2.768037 1.508847 2.141511 10 H 2.870775 2.636126 3.214253 2.199474 3.076375 11 C 3.544937 3.892242 3.470822 2.504600 2.638479 12 H 4.422121 4.598974 4.285481 3.485886 3.709292 13 H 3.833124 4.427196 3.647961 2.762118 2.449550 14 C 2.504593 3.217989 2.638447 3.545034 3.470997 15 H 2.762111 3.537516 2.449511 3.833261 3.648218 16 H 3.485879 4.120257 3.709261 4.422236 4.285682 6 7 8 9 10 6 H 0.000000 7 C 2.725447 0.000000 8 H 2.636075 1.077032 0.000000 9 C 2.135214 3.863284 4.247197 0.000000 10 H 2.522489 4.247228 4.507749 1.077033 0.000000 11 C 3.218061 4.848520 5.351791 1.316116 2.072856 12 H 4.120334 5.806960 6.301210 2.091838 2.416458 13 H 3.537624 4.947887 5.522588 2.092307 3.042283 14 C 3.892351 1.316110 2.072847 4.848594 5.351857 15 H 4.427336 2.092300 3.042274 4.947995 5.522680 16 H 4.599111 2.091834 2.416450 5.807051 6.301277 11 12 13 14 15 11 C 0.000000 12 H 1.073385 0.000000 13 H 1.074589 1.824855 0.000000 14 C 5.642463 6.619151 5.552441 0.000000 15 H 5.552454 6.483515 5.374910 1.074588 0.000000 16 H 6.619195 7.620628 6.483566 1.073384 1.824853 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558131 -0.308699 0.539471 2 1 0 0.425741 -1.176852 1.179853 3 1 0 0.451535 0.575266 1.157101 4 6 0 -0.558158 -0.308937 -0.539431 5 1 0 -0.451582 0.574758 -1.157454 6 1 0 -0.425759 -1.177370 -1.179429 7 6 0 1.929601 -0.346712 -0.088400 8 1 0 2.156804 -1.234617 -0.654086 9 6 0 -1.929633 -0.346728 0.088458 10 1 0 -2.156849 -1.234452 0.654426 11 6 0 -2.821207 0.617535 0.002121 12 1 0 -3.779962 0.547180 0.479609 13 1 0 -2.629997 1.517699 -0.552752 14 6 0 2.821254 0.617485 -0.002231 15 1 0 2.630073 1.517814 0.552384 16 1 0 3.780060 0.546905 -0.479582 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4133857 1.4220919 1.3775556 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17263 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97652 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63385 -0.60301 Alpha occ. eigenvalues -- -0.59555 -0.54875 -0.51607 -0.50737 -0.48284 Alpha occ. eigenvalues -- -0.46333 -0.37325 -0.35180 Alpha virt. eigenvalues -- 0.18368 0.19669 0.27886 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33670 0.35885 0.36286 0.36851 Alpha virt. eigenvalues -- 0.38329 0.39351 0.43974 0.51375 0.52703 Alpha virt. eigenvalues -- 0.60496 0.60504 0.86230 0.89315 0.93989 Alpha virt. eigenvalues -- 0.94997 0.97508 0.99923 1.01452 1.02000 Alpha virt. eigenvalues -- 1.08621 1.10570 1.12084 1.12152 1.12706 Alpha virt. eigenvalues -- 1.16560 1.19381 1.28794 1.31662 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39103 1.41123 1.41351 Alpha virt. eigenvalues -- 1.45482 1.47149 1.62023 1.64192 1.73402 Alpha virt. eigenvalues -- 1.73434 1.79836 1.99835 2.14842 2.23390 Alpha virt. eigenvalues -- 2.53132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464865 0.385498 0.389214 0.233690 -0.042664 -0.050090 2 H 0.385498 0.512162 -0.022513 -0.050089 0.003074 -0.000965 3 H 0.389214 -0.022513 0.488034 -0.042667 -0.001120 0.003074 4 C 0.233690 -0.050089 -0.042667 5.464866 0.389215 0.385495 5 H -0.042664 0.003074 -0.001120 0.389215 0.488030 -0.022514 6 H -0.050090 -0.000965 0.003074 0.385495 -0.022514 0.512171 7 C 0.272574 -0.048100 -0.047377 -0.081857 0.000414 0.000340 8 H -0.040296 -0.000487 0.002134 -0.000070 0.000191 0.001577 9 C -0.081858 0.000340 0.000414 0.272580 -0.047373 -0.048102 10 H -0.000070 0.001576 0.000191 -0.040296 0.002134 -0.000488 11 C 0.000819 0.000192 0.000843 -0.079766 0.001736 0.000966 12 H -0.000068 0.000000 -0.000009 0.002631 0.000057 -0.000062 13 H 0.000055 0.000004 0.000055 -0.001869 0.002199 0.000057 14 C -0.079763 0.000965 0.001736 0.000820 0.000842 0.000192 15 H -0.001869 0.000058 0.002200 0.000055 0.000054 0.000004 16 H 0.002631 -0.000062 0.000057 -0.000068 -0.000009 0.000000 7 8 9 10 11 12 1 C 0.272574 -0.040296 -0.081858 -0.000070 0.000819 -0.000068 2 H -0.048100 -0.000487 0.000340 0.001576 0.000192 0.000000 3 H -0.047377 0.002134 0.000414 0.000191 0.000843 -0.000009 4 C -0.081857 -0.000070 0.272580 -0.040296 -0.079766 0.002631 5 H 0.000414 0.000191 -0.047373 0.002134 0.001736 0.000057 6 H 0.000340 0.001577 -0.048102 -0.000488 0.000966 -0.000062 7 C 5.269483 0.397885 0.004570 -0.000063 -0.000035 0.000001 8 H 0.397885 0.460074 -0.000063 0.000002 0.000000 0.000000 9 C 0.004570 -0.000063 5.269479 0.397885 0.545289 -0.051325 10 H -0.000063 0.000002 0.397885 0.460074 -0.040749 -0.002133 11 C -0.000035 0.000000 0.545289 -0.040749 5.194363 0.396081 12 H 0.000001 0.000000 -0.051325 -0.002133 0.396081 0.466462 13 H -0.000002 0.000000 -0.054732 0.002314 0.399769 -0.021614 14 C 0.545293 -0.040749 -0.000035 0.000000 0.000000 0.000000 15 H -0.054733 0.002314 -0.000002 0.000000 0.000000 0.000000 16 H -0.051325 -0.002133 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000055 -0.079763 -0.001869 0.002631 2 H 0.000004 0.000965 0.000058 -0.000062 3 H 0.000055 0.001736 0.002200 0.000057 4 C -0.001869 0.000820 0.000055 -0.000068 5 H 0.002199 0.000842 0.000054 -0.000009 6 H 0.000057 0.000192 0.000004 0.000000 7 C -0.000002 0.545293 -0.054733 -0.051325 8 H 0.000000 -0.040749 0.002314 -0.002133 9 C -0.054732 -0.000035 -0.000002 0.000001 10 H 0.002314 0.000000 0.000000 0.000000 11 C 0.399769 0.000000 0.000000 0.000000 12 H -0.021614 0.000000 0.000000 0.000000 13 H 0.468202 0.000000 0.000000 0.000000 14 C 0.000000 5.194358 0.399769 0.396082 15 H 0.000000 0.399769 0.468202 -0.021614 16 H 0.000000 0.396082 -0.021614 0.466461 Mulliken charges: 1 1 C -0.452668 2 H 0.218348 3 H 0.225734 4 C -0.452670 5 H 0.225733 6 H 0.218343 7 C -0.207066 8 H 0.219623 9 C -0.207068 10 H 0.219622 11 C -0.419508 12 H 0.209979 13 H 0.205564 14 C -0.419510 15 H 0.205563 16 H 0.209980 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008586 4 C -0.008593 7 C 0.012557 9 C 0.012554 11 C -0.003965 14 C -0.003967 Electronic spatial extent (au): = 894.9273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2021 Z= 0.0001 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1942 YY= -37.1306 ZZ= -40.7046 XY= -0.0004 XZ= -1.8704 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1844 YY= 1.8792 ZZ= -1.6948 XY= -0.0004 XZ= -1.8704 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0031 YYY= -0.0818 ZZZ= 0.0005 XYY= 0.0010 XXY= 4.8083 XXZ= 0.0011 XZZ= -0.0019 YZZ= -0.7236 YYZ= 0.0000 XYZ= 5.0213 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2714 YYYY= -120.6549 ZZZZ= -94.9199 XXXY= -0.0083 XXXZ= -41.5837 YYYX= 0.0005 YYYZ= 0.0003 ZZZX= -1.2360 ZZZY= -0.0026 XXYY= -185.2425 XXZZ= -198.6984 YYZZ= -33.6479 XXYZ= -0.0010 YYXZ= 1.9392 ZZXY= -0.0010 N-N= 2.132967986304D+02 E-N=-9.647742292983D+02 KE= 2.312828570969D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RHF|3-21G|C6H10|ZG1413|14-Dec-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-2.7387955796,1.9814881963,1.0090870671|H,-3.000408 0935,1.4942455421,0.0734263445|H,-3.0430004031,3.0189748692,0.93626279 24|C,-1.1984052522,1.918167009,1.1916159821|H,-0.9299332395,2.43508773 26,2.1053681803|H,-0.9016790545,0.8783287287,1.3011252686|C,-3.4560276 038,1.3042478199,2.1508058217|H,-3.2793138218,0.2462500444,2.247815080 9|C,-0.4796379224,2.5287504182,0.0138301689|H,-0.6203628547,2.02530036 98,-0.9278357875|C,0.2648263633,3.6126820917,0.0688539942|H,0.74500945 43,4.0151178115,-0.8027104514|H,0.4273887054,4.1419840699,0.9898064611 |C,-4.2397120137,1.9161913918,3.0130759693|H,-4.4387947193,2.970206702 ,2.948596216|H,-4.717148155,1.3898469732,3.817544762||Version=EM64W-G0 9RevD.01|State=1-A|HF=-231.6926024|RMSD=3.327e-009|RMSF=3.236e-006|Dip ole=0.0015686,-0.0699129,-0.037841|Quadrupole=-1.8781652,1.2047924,0.6 733728,0.3813145,-0.8443499,0.3719236|PG=C01 [X(C6H10)]||@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 2 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 12:42:48 2015.